[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine

• ChemBase ID: 278099
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: c1(C2N(CCCC2CN)C)cc(Cl)ccc1
• Canonical SMILES: NCC1CCCN(C1c1cccc(c1)Cl)C
• InChI: InChI=1S/C13H19ClN2/c1-16-7-3-5-11(9-15)13(16)10-4-2-6-12(14)8-10/h2,4,6,8,11,13H,3,5,7,9,15H2,1H3
• InChIKey: QEZHRHPXKIVCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
• IUPAC Traditional name: [2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
• Synonyms: [2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine

Database IDs

• MDL Number: MFCD19644613
• PubChem SID: 164334009
• PubChem CID: 54594821

CALCULATED PROPERTIES

• Polarizability: 27.407595 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7235546
• LogD (pH = 7.4): -0.54911464
• Log P: 2.2917895
• Molar Refractivity: 69.1767 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%