4-amino-N-(3-methylphenyl)piperidine-1-carboxamide hydrochloride

• ChemBase ID: 33892
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: C(=O)(N1CCC(CC1)N)Nc1cc(ccc1)C.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)Nc1cccc(c1)C.Cl
• InChI: InChI=1S/C13H19N3O.ClH/c1-10-3-2-4-12(9-10)15-13(17)16-7-5-11(14)6-8-16;/h2-4,9,11H,5-8,14H2,1H3,(H,15,17);1H
• InChIKey: ROTJZVOWRMTUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-methylphenyl)piperidine-1-carboxamide hydrochloride
• IUPAC Traditional name: 4-amino-N-(3-methylphenyl)piperidine-1-carboxamide hydrochloride
• Synonyms: 4-Amino-N-(3-methylphenyl)piperidine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD09455694
• PubChem SID: 160997199
• PubChem CID: 17221658

CALCULATED PROPERTIES

• Acid pKa: 13.429952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9684627
• LogD (pH = 7.4): -1.3994888
• Log P: 1.049362
• Molar Refractivity: 69.8141 cm^3
• Polarizability: 26.270126 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false