{3-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine

• ChemBase ID: 75956
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: NCc1cc(ccc1)CN1CCC(CC1)C
• Canonical SMILES: NCc1cccc(c1)CN1CCC(CC1)C
• InChI: InChI=1S/C14H22N2/c1-12-5-7-16(8-6-12)11-14-4-2-3-13(9-14)10-15/h2-4,9,12H,5-8,10-11,15H2,1H3
• InChIKey: ZULQRDYUOOXCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine
• Synonyms: {3-[(4-methylpiperidino)methyl]phenyl}methanamine; 3-[(4-Methylpiperidin-1-yl)methyl]benzylamine 97%; {3-[(4-methylpiperidin-1-yl)methyl]phenyl}methanamine

Database IDs

• CAS Number: 690632-06-5
• MDL Number: MFCD05865121
• PubChem SID: 162040874
• PubChem CID: 2794679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.111188
• LogD (pH = 7.4): -1.6971238
• Log P: 2.1777964
• Molar Refractivity: 69.7647 cm^3
• Polarizability: 27.442194 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.64

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%