1-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-amine

• ChemBase ID: 459367
• Molecular Formular: C15H23ClN2O2
• Molecular Mass: 298.80832
• Monoisotopic Mass: 298.14480567
• SMILES: c1(c(cc(c(c1)OC)OC(C)C)Cl)CN1CC(CC1)N
• Canonical SMILES: COc1cc(CN2CCC(C2)N)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C15H23ClN2O2/c1-10(2)20-15-7-13(16)11(6-14(15)19-3)8-18-5-4-12(17)9-18/h6-7,10,12H,4-5,8-9,17H2,1-3H3
• InChIKey: CWNOCFPAYQBANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-[(2-chloro-4-isopropoxy-5-methoxyphenyl)methyl]pyrrolidin-3-amine
• Synonyms: 1-(2-chloro-4-isopropoxy-5-methoxybenzyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0016963
• LogD (pH = 7.4): -0.0120777795
• Log P: 2.1279457
• Molar Refractivity: 82.0157 cm^3
• Polarizability: 32.441418 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -2.56
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5