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

• ChemBase ID: 16712
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: c1(N2CCC(CC2)C)c(ccc(c1)N)C(=O)N
• Canonical SMILES: CC1CCN(CC1)c1cc(N)ccc1C(=O)N
• InChI: InChI=1S/C13H19N3O/c1-9-4-6-16(7-5-9)12-8-10(14)2-3-11(12)13(15)17/h2-3,8-9H,4-7,14H2,1H3,(H2,15,17)
• InChIKey: XKBFMRZNLABVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878620-99-6
• MDL Number: MFCD07391277
• PubChem SID: 160980019
• PubChem CID: 6486843

CALCULATED PROPERTIES

• Acid pKa: 15.625117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2263476
• LogD (pH = 7.4): 1.2402096
• Log P: 1.2403892
• Molar Refractivity: 70.956 cm^3
• Polarizability: 25.75907 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