| Common Name |
2-Methylbutylamine
| Description |
2-Methylbutylamine is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).2-Methylbutylamine belongs to the family of Alkylamines. These are organic compounds containing an alkylamine group.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB32392 (2-Methylbutylamine)
| Synonyms |
| Value |
Source |
2-Methyl-butylamineChEMBL
(+/-)-1-amino-2-methylbutaneHMDB
(2-Methylbutyl)amineHMDB
1-amino-2-MethylbutaneHMDB
2-Methyl-1-butanamineHMDB
2-Methyl-1-butylamineHMDB
2-MethylbutanamineHMDB
S-(-)-2-MethylbutylamineHMDB
| Chemical Formlia |
C5H13N
| Average Molecliar Weight |
87.1634
| Monoisotopic Molecliar Weight |
87.104799421
| IUPAC Name |
2-methylbutan-1-amine
| Traditional Name |
2-methylbutan-1-amine
| CAS Registry Number |
96-15-1
| SMILES |
CCC(C)CN
| InChI Identifier |
InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3
| InChI Key |
VJROPLWGFCORRM-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
| Kingdom |
Organic compounds
| Super Class |
Organonitrogen compounds
| Class |
Amines
| Sub Class |
Primary amines
| Direct Parent |
Monoalkylamines
| Alternative Parents |
Hydrocarbon derivatives
| Substituents |
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound
| Molecliar Framework |
Aliphatic acyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility17.3 mg/mLALOGPS
logP1.28ALOGPS
logP1.06ChemAxon
logS-0.7ALOGPS
pKa (Strongest Basic)10.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.26 m3·mol-1ChemAxon
Polarizability11.43 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB009820
| KNApSAcK ID |
Not Available
| Chemspider ID |
7011
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB32392
| Metagene Link |
HMDB32392
| METLIN ID |
Not Available
| PubChem Compound |
7283
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Taltirelin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). EAFUS: Everything Added to Food in the United States.. .
|
PMID: 9315080
