1-{[3-(aminomethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 272255
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C1(C(=O)N)CN(Cc2cc(CN)ccc2)CCC1
• Canonical SMILES: NCc1cccc(c1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C14H21N3O/c15-8-11-3-1-4-12(7-11)9-17-6-2-5-13(10-17)14(16)18/h1,3-4,7,13H,2,5-6,8-10,15H2,(H2,16,18)
• InChIKey: CJOCAKIMIJTCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(aminomethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(aminomethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[3-(aminomethyl)phenyl]methyl}piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD09740797
• PubChem SID: 164328165
• PubChem CID: 16793971

CALCULATED PROPERTIES

• Acid pKa: 16.434189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.7618876
• LogD (pH = 7.4): -3.2582152
• Log P: 0.4624865
• Molar Refractivity: 73.1242 cm^3
• Polarizability: 28.591534 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%