1-{[2-(aminomethyl)phenyl]methyl}piperidin-4-ol

• ChemBase ID: 284241
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2c(CN)cccc2)CCC(CC1)O
• Canonical SMILES: NCc1ccccc1CN1CCC(CC1)O
• InChI: InChI=1S/C13H20N2O/c14-9-11-3-1-2-4-12(11)10-15-7-5-13(16)6-8-15/h1-4,13,16H,5-10,14H2
• InChIKey: HTFVKXJKSSRXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(aminomethyl)phenyl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[2-(aminomethyl)phenyl]methyl}piperidin-4-ol
• Synonyms: 1-{[2-(aminomethyl)phenyl]methyl}piperidin-4-ol

Database IDs

• MDL Number: MFCD06656911
• PubChem SID: 180669772
• PubChem CID: 16786116

CALCULATED PROPERTIES

• Acid pKa: 15.1792555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.6818876
• LogD (pH = 7.4): -3.0092046
• Log P: 0.35847062
• Molar Refractivity: 66.7984 cm^3
• Polarizability: 26.171822 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.016

Product Information

• Purity: 95%