1-[(2-aminophenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 266844
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C1(C(=O)N)CN(Cc2c(N)cccc2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccccc1N
• InChI: InChI=1S/C13H19N3O/c14-12-6-2-1-4-10(12)8-16-7-3-5-11(9-16)13(15)17/h1-2,4,6,11H,3,5,7-9,14H2,(H2,15,17)
• InChIKey: SRIXXLIDYOTBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminophenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-aminophenyl)methyl]piperidine-3-carboxamide
• Synonyms: 1-[(2-aminophenyl)methyl]piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD09813027
• PubChem SID: 164322754
• PubChem CID: 20115288

CALCULATED PROPERTIES

• Acid pKa: 16.631897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7780838
• LogD (pH = 7.4): -1.2837886
• Log P: 0.5077921
• Molar Refractivity: 69.3512 cm^3
• Polarizability: 26.362263 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.368

Product Information

• Purity: 95%