3-(4-aminophenyl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 263314
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)CCc2ccc(N)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1ccc(cc1)N
• InChI: InChI=1S/C13H18N2O/c14-12-6-3-11(4-7-12)5-8-13(16)15-9-1-2-10-15/h3-4,6-7H,1-2,5,8-10,14H2
• InChIKey: RPHIFDVKRFUWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(4-aminophenyl)-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 3-(4-aminophenyl)-1-(pyrrolidin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD02625688
• PubChem SID: 164319224
• PubChem CID: 847784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2456255
• LogD (pH = 7.4): 1.2724901
• Log P: 1.2728438
• Molar Refractivity: 65.8236 cm^3
• Polarizability: 24.838078 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.292

Product Information

• Purity: 95%