3-amino-N-(3-methylbutyl)benzamide

• ChemBase ID: 123770
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(c1cc(N)ccc1)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1cccc(c1)N)C
• InChI: InChI=1S/C12H18N2O/c1-9(2)6-7-14-12(15)10-4-3-5-11(13)8-10/h3-5,8-9H,6-7,13H2,1-2H3,(H,14,15)
• InChIKey: GVLBLVWVHCBNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-methylbutyl)benzamide
• IUPAC Traditional name: 3-amino-N-(3-methylbutyl)benzamide
• Synonyms: 3-amino-N-isopentylbenzamide

Database IDs

• PubChem SID: 162218123
• PubChem CID: 20120578

CALCULATED PROPERTIES

• Acid pKa: 15.149811
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8265381
• LogD (pH = 7.4): 1.8295162
• Log P: 1.8295543
• Molar Refractivity: 63.1557 cm^3
• Polarizability: 23.506905 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true