1-{[2-(aminomethyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase ID: 249208
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2c(CN)cccc2)CC(CC1)O
• Canonical SMILES: NCc1ccccc1CN1CCC(C1)O
• InChI: InChI=1S/C12H18N2O/c13-7-10-3-1-2-4-11(10)8-14-6-5-12(15)9-14/h1-4,12,15H,5-9,13H2
• InChIKey: ZTYBAOXAMOFDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(aminomethyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{[2-(aminomethyl)phenyl]methyl}pyrrolidin-3-ol
• Synonyms: 1-{[2-(aminomethyl)phenyl]methyl}pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD17249249
• PubChem SID: 164305118
• PubChem CID: 62941874

CALCULATED PROPERTIES

• Acid pKa: 14.846701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.822165
• LogD (pH = 7.4): -3.1988082
• Log P: 0.29851088
• Molar Refractivity: 61.933 cm^3
• Polarizability: 24.326338 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.258

Product Information

• Purity: 95%