Metabutethamine
Basic information
- CAS
4439-25-2- Standard SMILES
CC(C)CNCCOC(=O)c1cccc(N)c1- InChIKey
BXMFKNRZTLNAFY-UHFFFAOYSA-N- Molecular formula
- C13H20N2O2
- Average molar mass
- 236.31 g/mol
- Monoisotopic mass
- 236.15247789
Overview
Metabutethamine is a benzoate ester.
Names & identifiers
- Preferred name
- Metabutethamine
- IUPAC
- 2-(2-methylpropylamino)ethyl 3-aminobenzoate
- English name
- Metabutethamine
- Molecular formula
- C13H20N2O2
- Molecular weight
- 236.31
Names & synonyms
METABUTETHAMINE4439-25-2PSJ9VIF3RVMETABUTETHAMINE [WHO-DD]DTXSID601961502-[(2-methylpropyl)amino]ethyl 3-aminobenzoate2-(ISOBUTYLAMINO)ETHANOL M-AMINOBENZOATE2-((2-methylpropyl)amino)ethyl 3-aminobenzoateRefChem:811191DTXCID701186412-(2-methylpropylamino)ethyl 3-aminobenzoateUNII-PSJ9VIF3RV
Show more names
2-(2-methylpropylamino)ethyl 3-azanylbenzoate3-aminobenzoic acid 2-(isobutylamino)ethyl esterEthanol, 2-[(2-methylpropyl)amino]-, 1-(3-aminobenzoate)3-Aminobenzoic acid 2-[(2-methylpropyl)amino]ethyl ester
CHEMBL2110959SCHEMBL29378294CHEBI:81295BXMFKNRZTLNAFY-UHFFFAOYSA-NDB13578C17723Q1176265
Database identifiers
- CAS
4439-25-2- PubChem CID
- 11115
- DTXSID
DTXSID60196150- ChEMBL
CHEMBL2110959- ChEBI
CHEBI:81295- UNII
- PSJ9VIF3RV
- Nikkaji
- J8.728I
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- FDA UNII
- 9 VIF3RV · PSJ9VIF3RV
- ATC code
- 1 BA01 · N01BA01
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
Additional notes
DefinitionChEBI: Metabutethamine is a benzoate ester.
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Related reactions
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Compound notes
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