ChemFOnt: Showing chemical card for 2-methylpropan-2-amine (CFc000124099)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:50:09 UTC

Chemfont ID

CFc000124099

Molecule Identification

Common Name

2-methylpropan-2-amine

Definition

2-methylpropan-2-amine is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (4as,5ar,12as)-9-{[2-(tert-butylamino)-1-hydroxyethylidene]amino}-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid. It is generated by cyp2b6 and cyp3a4 enzymes via a n-dealkylation-of-acyclic-secondary-amines reaction. This n-dealkylation-of-acyclic-secondary-amines occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1-Dimethylethanamine	ChEBI
1,1-Dimethylethylamine	ChEBI
2-Methyl-2-propanamine	ChEBI
2-Methyl-2-propylamine	ChEBI
Erbumine	ChEBI
t-Butylamine	ChEBI
TERTIARY-butylamine	ChEBI
Trimethylaminomethane	ChEBI
Tert-butylamine perchlorate	HMDB
Tert-butylamine hydrobromide	HMDB
Tert-butylamine monolithium salt	HMDB
Tert-butylamine thiocyanate	HMDB
Tert-butylamine, conjugate acid	HMDB
Tert-butylamine hydrochloride	HMDB
Tert-butylamine hydroiodide	HMDB
Tert-butylamine sulfate (2:1)	HMDB

Chemical Formula

C₄H₁₁N

Average Molecular Weight

73.1368

Monoisotopic Molecular Weight

73.089149357

IUPAC Name

2-methylpropan-2-amine

Traditional Name

erbumine

CAS Registry Number

None

SMILES

CC(C)(C)N

InChI Identifier

InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3

InChI Key

YBRBMKDOPFTVDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:44639 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143690)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	98.2 g/L	ALOGPS
logP	0.81	ALOGPS
logP	0.43	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Basic)	10.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.72 m³·mol⁻¹	ChemAxon
Polarizability	9.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0143690

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093425

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-15151

BiGG ID

Not Available

Wikipedia Link

Tert-Butylamine

METLIN ID

Not Available

PubChem Compound

6385

PDB ID

Not Available

ChEBI ID

44639

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-methylpropan-2-amine (CFc000124099)

MOL for CFc000124099 (2-methylpropan-2-amine)

3D MOL for CFc000124099 (2-methylpropan-2-amine)

3D SDF for CFc000124099 (2-methylpropan-2-amine)

3D-SDF for CFc000124099 (2-methylpropan-2-amine)

PDB for CFc000124099 (2-methylpropan-2-amine)

3D PDB for CFc000124099 (2-methylpropan-2-amine)

SMILES for CFc000124099 (2-methylpropan-2-amine)

INCHI for CFc000124099 (2-methylpropan-2-amine)

Structure for CFc000124099 (2-methylpropan-2-amine)

3D Structure for CFc000124099 (2-methylpropan-2-amine)