2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-4-tert-butylphenol

• ChemBase ID: 559830
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: c1(cc(C(C)(C)C)ccc1O)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C16H26N2O/c1-16(2,3)14-4-5-15(19)13(8-14)11-18-7-6-12(9-17)10-18/h4-5,8,12,19H,6-7,9-11,17H2,1-3H3
• InChIKey: UIPUXORZEBBFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-4-tert-butylphenol
• IUPAC Traditional name: 2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-4-tert-butylphenol
• Synonyms: 2-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-4-tert-butylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.275815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6030211
• LogD (pH = 7.4): -1.1554016
• Log P: 1.23899
• Molar Refractivity: 80.7475 cm^3
• Polarizability: 31.615082 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -1.36
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4