2-(dimethylamino)-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide

• ChemBase ID: 605803
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: c1(C(C(=O)NCCCO)N(C)C)cc(ccc1)C
• Canonical SMILES: OCCCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C14H22N2O2/c1-11-6-4-7-12(10-11)13(16(2)3)14(18)15-8-5-9-17/h4,6-7,10,13,17H,5,8-9H2,1-3H3,(H,15,18)
• InChIKey: KRPXPCVOTQVRRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide
• Synonyms: 2-(dimethylamino)-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95204335
• LogD (pH = 7.4): 0.62298685
• Log P: 0.9045947
• Molar Refractivity: 73.3484 cm^3
• Polarizability: 28.331785 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.19
• LOG S: -2.04
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6