3-chloro-4-(cyclohexylmethoxy)aniline

• ChemBase ID: 20026
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(cc(N)ccc1OCC1CCCCC1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCC1CCCCC1
• InChI: InChI=1S/C13H18ClNO/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2
• InChIKey: PWSUMGAPZBHDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(cyclohexylmethoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(cyclohexylmethoxy)aniline
• Synonyms: 3-Chloro-4-(cyclohexylmethoxy)aniline

Database IDs

• MDL Number: MFCD08687246
• PubChem SID: 160983333
• PubChem CID: 19626994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6724138
• LogD (pH = 7.4): 3.7045507
• Log P: 3.7049766
• Molar Refractivity: 67.7714 cm^3
• Polarizability: 26.188448 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false