dimethyl(1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]phenyl}ethyl)amine

• ChemBase ID: 348079
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: c1(n(ccn1)C(C)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nccn1C(C)C)C)C
• InChI: InChI=1S/C16H23N3/c1-12(2)19-10-9-17-16(19)15-8-6-7-14(11-15)13(3)18(4)5/h6-13H,1-5H3
• InChIKey: MBRLLNKDOBMOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]phenyl}ethyl)amine
• IUPAC Traditional name: {1-[3-(1-isopropylimidazol-2-yl)phenyl]ethyl}dimethylamine
• Synonyms: 1-[3-(1-isopropyl-1H-imidazol-2-yl)phenyl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5873796
• LogD (pH = 7.4): 1.3423936
• Log P: 3.234577
• Molar Refractivity: 91.14 cm^3
• Polarizability: 31.80372 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.49
• LOG S: -2.2
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4