2-{4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenyl}ethan-1-amine

• ChemBase ID: 390388
• Molecular Formular: C17H26N2
• Molecular Mass: 258.40174
• Monoisotopic Mass: 258.20959884
• SMILES: N1(Cc2ccc(cc2)CCN)C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1Cc1ccc(cc1)CCN
• InChI: InChI=1S/C17H26N2/c1-2-3-5-17-6-4-13-19(17)14-16-9-7-15(8-10-16)11-12-18/h4,6-10,17H,2-3,5,11-14,18H2,1H3
• InChIKey: PBXYQHAZPOXPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]phenyl}ethanamine
• Synonyms: (2-{4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenyl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8253946
• LogD (pH = 7.4): -0.6961707
• Log P: 3.5129976
• Molar Refractivity: 84.3235 cm^3
• Polarizability: 32.673996 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -2.96
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 7