N-[(3-chlorophenyl)methyl]-N-methylpiperidin-4-amine

• ChemBase ID: 34910
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: N(Cc1cc(Cl)ccc1)(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C13H19ClN2/c1-16(13-5-7-15-8-6-13)10-11-3-2-4-12(14)9-11/h2-4,9,13,15H,5-8,10H2,1H3
• InChIKey: JSVVRGHGFPQDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N-methylpiperidin-4-amine
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N-methylpiperidin-4-amine
• Synonyms: N-(3-Chlorobenzyl)-N-methylpiperidin-4-amine

Database IDs

• MDL Number: MFCD12027161
• PubChem SID: 160998217
• PubChem CID: 25219568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.247761
• LogD (pH = 7.4): -1.0518098
• Log P: 2.1624455
• Molar Refractivity: 69.5619 cm^3
• Polarizability: 27.408072 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false