dimethyl({3-[2-(pentan-3-yl)-1H-imidazol-1-yl]propyl})amine

• ChemBase ID: 506746
• Molecular Formular: C13H25N3
• Molecular Mass: 223.3577
• Monoisotopic Mass: 223.20484782
• SMILES: c1(n(ccn1)CCCN(C)C)C(CC)CC
• Canonical SMILES: CCC(c1nccn1CCCN(C)C)CC
• InChI: InChI=1S/C13H25N3/c1-5-12(6-2)13-14-8-11-16(13)10-7-9-15(3)4/h8,11-12H,5-7,9-10H2,1-4H3
• InChIKey: FTNGOCGDWFRSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({3-[2-(pentan-3-yl)-1H-imidazol-1-yl]propyl})amine
• IUPAC Traditional name: dimethyl({3-[2-(pentan-3-yl)imidazol-1-yl]propyl})amine
• Synonyms: 3-[2-(1-ethylpropyl)-1H-imidazol-1-yl]-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9637898
• LogD (pH = 7.4): 0.027718283
• Log P: 2.4127803
• Molar Refractivity: 69.6381 cm^3
• Polarizability: 26.93942 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.18
• LOG S: -1.68
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7