3-amino-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase ID: 312014
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(c2c(cc(C(=O)N)cc2)N)C(C)CCCC1
• Canonical SMILES: CC1CCCCN1c1ccc(cc1N)C(=O)N
• InChI: InChI=1S/C13H19N3O/c1-9-4-2-3-7-16(9)12-6-5-10(13(15)17)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3,(H2,15,17)
• InChIKey: BKZDWTZMQYSIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 3-amino-4-(2-methylpiperidin-1-yl)benzamide
• Synonyms: 3-amino-4-(2-methyl-1-piperidinyl)benzamide

Database IDs

• CAS Number: 915922-42-8
• MDL Number: MFCD08691780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3616308
• LogD (pH = 7.4): 1.3698395
• Log P: 1.3699452
• Molar Refractivity: 70.8262 cm^3
• Polarizability: 25.757988 Å^3
• Polar Surface Area: 72.35 Å^2