[1-(2-chlorophenyl)cyclohexyl]methanamine

• ChemBase ID: 245809
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: c1(C2(CN)CCCCC2)c(Cl)cccc1
• Canonical SMILES: NCC1(CCCCC1)c1ccccc1Cl
• InChI: InChI=1S/C13H18ClN/c14-12-7-3-2-6-11(12)13(10-15)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-10,15H2
• InChIKey: SPZZSFGDQFNRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-chlorophenyl)cyclohexyl]methanamine
• IUPAC Traditional name: [1-(2-chlorophenyl)cyclohexyl]methanamine
• Synonyms: [1-(2-chlorophenyl)cyclohexyl]methanamine

Database IDs

• MDL Number: MFCD16103900
• PubChem SID: 164301719
• PubChem CID: 61779293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6272441
• LogD (pH = 7.4): 1.6419648
• Log P: 3.6046739
• Molar Refractivity: 64.9617 cm^3
• Polarizability: 25.807926 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.257

Product Information

• Purity: 95%