N-[3-chloro-2-(pyrrolidin-1-yl)phenyl]oxan-4-amine

• ChemBase ID: 849847
• Molecular Formular: C15H21ClN2O
• Molecular Mass: 280.79304
• Monoisotopic Mass: 280.13424098
• SMILES: c1(c(NC2CCOCC2)cccc1Cl)N1CCCC1
• Canonical SMILES: Clc1cccc(c1N1CCCC1)NC1CCOCC1
• InChI: InChI=1S/C15H21ClN2O/c16-13-4-3-5-14(15(13)18-8-1-2-9-18)17-12-6-10-19-11-7-12/h3-5,12,17H,1-2,6-11H2
• InChIKey: SUGRXOGKERQNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-chloro-2-(pyrrolidin-1-yl)phenyl]oxan-4-amine
• IUPAC Traditional name: N-[3-chloro-2-(pyrrolidin-1-yl)phenyl]oxan-4-amine
• Synonyms: N-[3-chloro-2-(1-pyrrolidinyl)phenyl]tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4938967
• LogD (pH = 7.4): 2.524689
• Log P: 2.525096
• Molar Refractivity: 81.5017 cm^3
• Polarizability: 30.285917 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.14
• LOG S: -3.93
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3