5-chloro-2-(cyclohexylmethoxy)aniline

• ChemBase ID: 19636
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(cc(ccc1OCC1CCCCC1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)OCC1CCCCC1
• InChI: InChI=1S/C13H18ClNO/c14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,15H2
• InChIKey: HXOQTMUJEICIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(cyclohexylmethoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(cyclohexylmethoxy)aniline
• Synonyms: 5-Chloro-2-(cyclohexylmethoxy)aniline

Database IDs

• MDL Number: MFCD08687247
• PubChem SID: 160982943
• PubChem CID: 26189240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6996326
• LogD (pH = 7.4): 3.7049088
• Log P: 3.7049766
• Molar Refractivity: 67.7714 cm^3
• Polarizability: 26.163836 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