1-[(3-aminophenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 259459
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(C1CCN(Cc2cc(N)ccc2)CC1)N
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cccc(c1)N
• InChI: InChI=1S/C13H19N3O/c14-12-3-1-2-10(8-12)9-16-6-4-11(5-7-16)13(15)17/h1-3,8,11H,4-7,9,14H2,(H2,15,17)
• InChIKey: BEJRQTFUGCKCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminophenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(3-aminophenyl)methyl]piperidine-4-carboxamide
• Synonyms: 1-[(3-aminophenyl)methyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09816700
• PubChem SID: 164315369
• PubChem CID: 20113410

CALCULATED PROPERTIES

• Acid pKa: 16.43699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.908365
• LogD (pH = 7.4): -1.373548
• Log P: 0.35188466
• Molar Refractivity: 69.5052 cm^3
• Polarizability: 26.362017 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.495

Product Information

• Purity: 95%