1-[(butan-2-yl)amino]-3-(4-chloro-3-methylphenoxy)propan-2-ol

• ChemBase ID: 363119
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: c1(c(ccc(c1)OCC(CNC(CC)C)O)Cl)C
• Canonical SMILES: CCC(NCC(COc1ccc(c(c1)C)Cl)O)C
• InChI: InChI=1S/C14H22ClNO2/c1-4-11(3)16-8-12(17)9-18-13-5-6-14(15)10(2)7-13/h5-7,11-12,16-17H,4,8-9H2,1-3H3
• InChIKey: PLOMLGYSFVSGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(butan-2-yl)amino]-3-(4-chloro-3-methylphenoxy)propan-2-ol
• IUPAC Traditional name: 1-(4-chloro-3-methylphenoxy)-3-(sec-butylamino)propan-2-ol
• Synonyms: 1-(sec-butylamino)-3-(4-chloro-3-methylphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.027063685
• LogD (pH = 7.4): 0.87399143
• Log P: 3.2342076
• Molar Refractivity: 74.7455 cm^3
• Polarizability: 29.661716 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -3.13
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7