1-(3-aminopyrrolidin-1-yl)-3-phenylpropan-1-one

• ChemBase ID: 236338
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)CCc2ccccc2)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-12-8-9-15(10-12)13(16)7-6-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
• InChIKey: ODUZRYBMECHNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopyrrolidin-1-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-(3-aminopyrrolidin-1-yl)-3-phenylpropan-1-one
• Synonyms: 1-(3-aminopyrrolidin-1-yl)-3-phenylpropan-1-one

Database IDs

• MDL Number: MFCD16674789
• PubChem SID: 164292248
• PubChem CID: 62067667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.127818
• LogD (pH = 7.4): -1.0976206
• Log P: 0.8471903
• Molar Refractivity: 64.0986 cm^3
• Polarizability: 25.229746 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%