N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine

• ChemBase ID: 440896
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: c1(c(Cl)cccc1C)OCCNC1CCCC1
• Canonical SMILES: Cc1cccc(c1OCCNC1CCCC1)Cl
• InChI: InChI=1S/C14H20ClNO/c1-11-5-4-8-13(15)14(11)17-10-9-16-12-6-2-3-7-12/h4-5,8,12,16H,2-3,6-7,9-10H2,1H3
• InChIKey: SYWRXRIZGMQPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine
• IUPAC Traditional name: N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine
• Synonyms: N-[2-(2-chloro-6-methylphenoxy)ethyl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7153266
• LogD (pH = 7.4): 1.5532819
• Log P: 3.9233391
• Molar Refractivity: 71.5048 cm^3
• Polarizability: 28.339659 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.16
• LOG S: -3.6
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5