2-amino-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 266773
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(N1CCCC1)C(Cc1ccccc1)N
• Canonical SMILES: NC(C(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h1-3,6-7,12H,4-5,8-10,14H2
• InChIKey: XJPALNDNNCWDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-amino-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-amino-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD01474848
• PubChem SID: 164322683
• PubChem CID: 3021908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2677215
• LogD (pH = 7.4): 0.4262636
• Log P: 1.1238221
• Molar Refractivity: 64.2729 cm^3
• Polarizability: 25.229525 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.907

Product Information

• Purity: 95%