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

• ChemBase ID: 312015
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(c2c(cc(C(=O)N)cc2)N)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1N)C(=O)N
• InChI: InChI=1S/C13H19N3O/c1-9-3-2-6-16(8-9)12-5-4-10(13(15)17)7-11(12)14/h4-5,7,9H,2-3,6,8,14H2,1H3,(H2,15,17)
• InChIKey: RCECLIJCWZSIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915920-42-2
• MDL Number: MFCD08691781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3065021
• LogD (pH = 7.4): 1.3181919
• Log P: 1.3183429
• Molar Refractivity: 70.879 cm^3
• Polarizability: 25.758108 Å^3
• Polar Surface Area: 72.35 Å^2