1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethan-1-one

• ChemBase ID: 234510
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c1(cc(C(=O)C)ccc1OC)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)C(=O)C
• InChI: InChI=1S/C14H19NO2/c1-11(16)12-5-6-14(17-2)13(9-12)10-15-7-3-4-8-15/h5-6,9H,3-4,7-8,10H2,1-2H3
• InChIKey: PNIIFDNCPPWFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
• Synonyms: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD06357354
• PubChem SID: 164290420
• PubChem CID: 2507835

CALCULATED PROPERTIES

• Acid pKa: 16.243015
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26051423
• LogD (pH = 7.4): 1.3724083
• Log P: 1.7204163
• Molar Refractivity: 69.0077 cm^3
• Polarizability: 26.581778 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%