{1-[(3-chlorophenyl)methyl]piperidin-4-yl}methanamine

• ChemBase ID: 35684
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: N1(Cc2cc(Cl)ccc2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C13H19ClN2/c14-13-3-1-2-12(8-13)10-16-6-4-11(9-15)5-7-16/h1-3,8,11H,4-7,9-10,15H2
• InChIKey: MYSKYKSEXUWHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-chlorophenyl)methyl]piperidin-4-yl}methanamine
• IUPAC Traditional name: {1-[(3-chlorophenyl)methyl]piperidin-4-yl}methanamine
• Synonyms: [1-(3-Chlorobenzyl)piperidin-4-yl]methylamine

Database IDs

• MDL Number: MFCD10003425
• PubChem SID: 160998991
• PubChem CID: 24274894

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -3.6443849
• LogD (pH = 7.4): -1.4693233
• Log P: 2.1904657
• Molar Refractivity: 69.6053 cm^3
• Polarizability: 27.408072 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false