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

• ChemBase ID: 30423
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c1(c(N2CC(CCC2)C)ccc(c1)N)C(=O)N
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1C(=O)N)N
• InChI: InChI=1S/C13H19N3O/c1-9-3-2-6-16(8-9)12-5-4-10(14)7-11(12)13(15)17/h4-5,7,9H,2-3,6,8,14H2,1H3,(H2,15,17)
• InChIKey: VYEVJRMTDVDEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(3-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 5-amino-2-(3-methylpiperidin-1-yl)benzamide
• Synonyms: 5-Amino-2-(3-methyl-piperidin-1-yl)-benzamide

Database IDs

• MDL Number: MFCD06010351
• PubChem SID: 160993730
• PubChem CID: 3154279

CALCULATED PROPERTIES

• Acid pKa: 14.943835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1440487
• LogD (pH = 7.4): 1.315648
• Log P: 1.3183429
• Molar Refractivity: 70.879 cm^3
• Polarizability: 25.758436 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false