2-(cyclopropylamino)-1-phenylethan-1-one

• ChemBase ID: 114160
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1(CC1)NCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CNC1CC1
• InChI: InChI=1S/C11H13NO/c13-11(8-12-10-6-7-10)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
• InChIKey: BWYDQVGGIRXHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(cyclopropylamino)-1-phenylethanone
• Synonyms: 2-(cyclopropylamino)-1-phenylethanone

Database IDs

• MDL Number: MFCD16476909
• PubChem SID: 162099291
• PubChem CID: 192952

CALCULATED PROPERTIES

• Acid pKa: 18.082224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6501243
• LogD (pH = 7.4): 1.0362084
• Log P: 1.5049084
• Molar Refractivity: 51.8063 cm^3
• Polarizability: 20.394024 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.895

Product Information

• Purity: 95%