5-(aminomethyl)-1-benzylpyrrolidin-3-ol

• ChemBase ID: 244498
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(C(CC(C1)O)CN)Cc1ccccc1
• Canonical SMILES: NCC1CC(CN1Cc1ccccc1)O
• InChI: InChI=1S/C12H18N2O/c13-7-11-6-12(15)9-14(11)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9,13H2
• InChIKey: OJLWRBSJLOKJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1-benzylpyrrolidin-3-ol
• IUPAC Traditional name: 5-(aminomethyl)-1-benzylpyrrolidin-3-ol
• Synonyms: 5-(aminomethyl)-1-benzylpyrrolidin-3-ol

Database IDs

• MDL Number: MFCD22628538
• PubChem SID: 164300408
• PubChem CID: 71757517

CALCULATED PROPERTIES

• Acid pKa: 14.834491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8665779
• LogD (pH = 7.4): -1.5600467
• Log P: 0.4355257
• Molar Refractivity: 61.0796 cm^3
• Polarizability: 24.331331 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%