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

• ChemBase ID: 29262
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: N(CC(Oc1ccc(Cl)cc1)C)C1CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)Cl)CNC1CCCC1
• InChI: InChI=1S/C14H20ClNO/c1-11(10-16-13-4-2-3-5-13)17-14-8-6-12(15)7-9-14/h6-9,11,13,16H,2-5,10H2,1H3
• InChIKey: MELXTMKTWCJGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687874
• PubChem SID: 160992569
• PubChem CID: 46736258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60748553
• LogD (pH = 7.4): 1.3097559
• Log P: 3.8264928
• Molar Refractivity: 70.8824 cm^3
• Polarizability: 28.38926 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