[2-(2,3-dimethylphenoxy)ethyl][2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase ID: 549527
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: c1(c(OCCNCCN2CCCC2)cccc1C)C
• Canonical SMILES: Cc1c(OCCNCCN2CCCC2)cccc1C
• InChI: InChI=1S/C16H26N2O/c1-14-6-5-7-16(15(14)2)19-13-9-17-8-12-18-10-3-4-11-18/h5-7,17H,3-4,8-13H2,1-2H3
• InChIKey: VPXNBCHLXYFWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,3-dimethylphenoxy)ethyl][2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC Traditional name: [2-(2,3-dimethylphenoxy)ethyl][2-(pyrrolidin-1-yl)ethyl]amine
• Synonyms: 2-(2,3-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.4477253
• LogD (pH = 7.4): 0.9000928
• Log P: 2.9024558
• Molar Refractivity: 80.8881 cm^3
• Polarizability: 31.618101 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.64
• LOG S: -3.22
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3