{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methanamine

• ChemBase ID: 317150
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(C/C(=C/c2occc2)/C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C13H20N2O/c1-11(7-13-3-2-6-16-13)9-15-5-4-12(8-14)10-15/h2-3,6-7,12H,4-5,8-10,14H2,1H3/b11-7+
• InChIKey: OVRKLHUOGLNLQV-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methanamine
• IUPAC Traditional name: {1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methanamine
• Synonyms: ({1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.1789045
• LogD (pH = 7.4): -2.0285592
• Log P: 1.0969328
• Molar Refractivity: 67.0922 cm^3
• Polarizability: 25.935946 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -1.0
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 4