3-chloro-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 118877
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(Nc1cc(OC)ccc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C10H12ClNO2/c1-14-9-4-2-3-8(7-9)12-10(13)5-6-11/h2-4,7H,5-6H2,1H3,(H,12,13)
• InChIKey: QPTGURLLHGYZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-chloro-N-(3-methoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD01351547
• PubChem SID: 162098744
• PubChem CID: 2785756

CALCULATED PROPERTIES

• Acid pKa: 13.732882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8276415
• LogD (pH = 7.4): 1.8276412
• Log P: 1.8276415
• Molar Refractivity: 56.8368 cm^3
• Polarizability: 21.412937 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.706
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%; 95+%