3-chloro-2-(2-cyclohexylethoxy)aniline

• ChemBase ID: 19560
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: c1(c(N)cccc1Cl)OCCC1CCCCC1
• Canonical SMILES: Nc1cccc(c1OCCC1CCCCC1)Cl
• InChI: InChI=1S/C14H20ClNO/c15-12-7-4-8-13(16)14(12)17-10-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10,16H2
• InChIKey: PBTYMQHTQUROHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(2-cyclohexylethoxy)aniline
• IUPAC Traditional name: 3-chloro-2-(2-cyclohexylethoxy)aniline
• Synonyms: 3-Chloro-2-(2-cyclohexylethoxy)aniline

Database IDs

• MDL Number: MFCD08687242
• PubChem SID: 160982867
• PubChem CID: 26189139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.063227
• LogD (pH = 7.4): 4.071485
• Log P: 4.0715914
• Molar Refractivity: 72.4494 cm^3
• Polarizability: 28.03132 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false