N-[2-(4-chlorophenoxy)propyl]cyclohexanamine

• ChemBase ID: 29067
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: N(CC(Oc1ccc(Cl)cc1)C)C1CCCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)Cl)CNC1CCCCC1
• InChI: InChI=1S/C15H22ClNO/c1-12(11-17-14-5-3-2-4-6-14)18-15-9-7-13(16)8-10-15/h7-10,12,14,17H,2-6,11H2,1H3
• InChIKey: KQKPXZCVEUXFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenoxy)propyl]cyclohexanamine
• IUPAC Traditional name: N-[2-(4-chlorophenoxy)propyl]cyclohexanamine
• Synonyms: N-[2-(4-Chlorophenoxy)propyl]cyclohexanamine

Database IDs

• MDL Number: MFCD10687704
• PubChem SID: 160992374
• PubChem CID: 46736216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0483963
• LogD (pH = 7.4): 1.6930221
• Log P: 4.2710614
• Molar Refractivity: 75.4834 cm^3
• Polarizability: 30.232088 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false