N-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-amine

• ChemBase ID: 679706
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: c1(c(cc(cc1)OCC=C)OCC=C)CNC1CCNC1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CNC1CNCC1
• InChI: InChI=1S/C17H24N2O2/c1-3-9-20-16-6-5-14(17(11-16)21-10-4-2)12-19-15-7-8-18-13-15/h3-6,11,15,18-19H,1-2,7-10,12-13H2
• InChIKey: DQLHRLJOQORXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: N-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-amine
• Synonyms: N-[2,4-bis(allyloxy)benzyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4135939
• LogD (pH = 7.4): -0.5417513
• Log P: 2.26255
• Molar Refractivity: 85.8488 cm^3
• Polarizability: 33.791595 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.92
• LOG S: -2.79
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 9