2-chloro-N-(cyclohexylmethyl)aniline

• ChemBase ID: 29302
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: N(c1c(Cl)cccc1)CC1CCCCC1
• Canonical SMILES: Clc1ccccc1NCC1CCCCC1
• InChI: InChI=1S/C13H18ClN/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h4-5,8-9,11,15H,1-3,6-7,10H2
• InChIKey: HGWBUQBMFNQEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyclohexylmethyl)aniline
• IUPAC Traditional name: 2-chloro-N-(cyclohexylmethyl)aniline
• Synonyms: 2-Chloro-N-(cyclohexylmethyl)aniline

Database IDs

• MDL Number: MFCD03211352
• PubChem SID: 160992609
• PubChem CID: 20242362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1500535
• LogD (pH = 7.4): 4.164169
• Log P: 4.164352
• Molar Refractivity: 66.8016 cm^3
• Polarizability: 25.498367 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false