{2-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 257966
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(Cc2c(CN)cccc2)CCC(CC1)C
• Canonical SMILES: NCc1ccccc1CN1CCC(CC1)C
• InChI: InChI=1S/C14H22N2/c1-12-6-8-16(9-7-12)11-14-5-3-2-4-13(14)10-15/h2-5,12H,6-11,15H2,1H3
• InChIKey: NBBLXVUSEVKIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {2-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine
• Synonyms: 1-{2-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08444588
• PubChem SID: 164313876
• PubChem CID: 16228068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9578052
• LogD (pH = 7.4): -1.4377059
• Log P: 2.1777964
• Molar Refractivity: 69.7647 cm^3
• Polarizability: 27.442198 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%