2-{[4-(propan-2-yl)phenyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 258492
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: N1(C(=O)CNc2ccc(cc2)C(C)C)CCCC1
• Canonical SMILES: CC(c1ccc(cc1)NCC(=O)N1CCCC1)C
• InChI: InChI=1S/C15H22N2O/c1-12(2)13-5-7-14(8-6-13)16-11-15(18)17-9-3-4-10-17/h5-8,12,16H,3-4,9-11H2,1-2H3
• InChIKey: KMJQMXUFDNIFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propan-2-yl)phenyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(4-isopropylphenyl)amino]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-{[4-(propan-2-yl)phenyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11152252
• PubChem SID: 164314402
• PubChem CID: 28334817

CALCULATED PROPERTIES

• Acid pKa: 17.833754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2140696
• LogD (pH = 7.4): 2.2152088
• Log P: 2.2152233
• Molar Refractivity: 75.6838 cm^3
• Polarizability: 28.446083 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%