1-[2-(aminomethyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 270210
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(CC(C(=O)N)CCC1)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C13H19N3O/c14-8-10-4-1-2-6-12(10)16-7-3-5-11(9-16)13(15)17/h1-2,4,6,11H,3,5,7-9,14H2,(H2,15,17)
• InChIKey: ACKGTOXICVYGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11155592
• PubChem SID: 164326120
• PubChem CID: 43199913

CALCULATED PROPERTIES

• Acid pKa: 16.611086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.296184
• LogD (pH = 7.4): -1.0348685
• Log P: 0.6291336
• Molar Refractivity: 69.0101 cm^3
• Polarizability: 26.360504 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%