4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenol

• ChemBase ID: 663133
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c12OC(Cc2cccc1c1ccc(cc1)O)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)O
• InChI: InChI=1S/C15H15NO2/c16-9-13-8-11-2-1-3-14(15(11)18-13)10-4-6-12(17)7-5-10/h1-7,13,17H,8-9,16H2
• InChIKey: QPQNKWFROZVWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenol
• IUPAC Traditional name: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenol
• Synonyms: 4-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.87675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5010357
• LogD (pH = 7.4): 0.59610194
• Log P: 1.9537702
• Molar Refractivity: 70.5679 cm^3
• Polarizability: 28.843298 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -0.92
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2