{1-[(3-chlorophenyl)methyl]piperidin-2-yl}methanamine

• ChemBase ID: 272711
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: N1(Cc2cc(Cl)ccc2)C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1cccc(c1)Cl
• InChI: InChI=1S/C13H19ClN2/c14-12-5-3-4-11(8-12)10-16-7-2-1-6-13(16)9-15/h3-5,8,13H,1-2,6-7,9-10,15H2
• InChIKey: VRXJFIYVRMSOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-chlorophenyl)methyl]piperidin-2-yl}methanamine
• IUPAC Traditional name: {1-[(3-chlorophenyl)methyl]piperidin-2-yl}methanamine
• Synonyms: {1-[(3-chlorophenyl)methyl]piperidin-2-yl}methanamine

Database IDs

• MDL Number: MFCD11131546
• PubChem SID: 164328621
• PubChem CID: 43187039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0871814
• LogD (pH = 7.4): 0.6248529
• Log P: 2.6318367
• Molar Refractivity: 69.1675 cm^3
• Polarizability: 27.40807 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.324

Product Information

• Purity: 95%