2-(cyclopentylamino)-1-phenylethan-1-one

• ChemBase ID: 114162
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C(=O)(CNC1CCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CNC1CCCC1
• InChI: InChI=1S/C13H17NO/c15-13(11-6-2-1-3-7-11)10-14-12-8-4-5-9-12/h1-3,6-7,12,14H,4-5,8-10H2
• InChIKey: BOVMFEPCNAGSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16476886
• PubChem SID: 162099308
• PubChem CID: 427074

CALCULATED PROPERTIES

• Acid pKa: 18.082241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2714806
• LogD (pH = 7.4): 1.4459398
• Log P: 2.3940458
• Molar Refractivity: 61.0083 cm^3
• Polarizability: 24.085148 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.779

Product Information

• Purity: 95%