{1-[(2-chlorophenyl)methyl]piperidin-4-yl}methanamine

• ChemBase ID: 271600
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: N1(Cc2c(Cl)cccc2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C13H19ClN2/c14-13-4-2-1-3-12(13)10-16-7-5-11(9-15)6-8-16/h1-4,11H,5-10,15H2
• InChIKey: RUSJZUMIGVPPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06007792
• PubChem SID: 164327510
• PubChem CID: 2236109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6265306
• LogD (pH = 7.4): -1.4490943
• Log P: 2.1904657
• Molar Refractivity: 69.6053 cm^3
• Polarizability: 27.412134 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.514

Product Information

• Purity: 95%