1-[(3-chlorophenyl)methyl]piperidin-4-amine

• ChemBase ID: 124957
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(Cc2cc(Cl)ccc2)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C12H17ClN2/c13-11-3-1-2-10(8-11)9-15-6-4-12(14)5-7-15/h1-3,8,12H,4-7,9,14H2
• InChIKey: JOJVQMGXUOSEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]piperidin-4-amine
• Synonyms: 1-(3-chlorobenzyl)piperidin-4-amine

Database IDs

• PubChem SID: 162219310
• PubChem CID: 12641838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.784609
• LogD (pH = 7.4): -1.1162568
• Log P: 1.7298651
• Molar Refractivity: 64.7873 cm^3
• Polarizability: 25.563723 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true