2-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide

• ChemBase ID: 253910
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(N(Cc1c(C)cccc1)C)C(Cl)C
• Canonical SMILES: O=C(N(Cc1ccccc1C)C)C(Cl)C
• InChI: InChI=1S/C12H16ClNO/c1-9-6-4-5-7-11(9)8-14(3)12(15)10(2)13/h4-7,10H,8H2,1-3H3
• InChIKey: XRYCWYJUPYMVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
• Synonyms: 2-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide

Database IDs

• MDL Number: MFCD12194364
• PubChem SID: 164309820
• PubChem CID: 43420152

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7610664
• LogD (pH = 7.4): 2.7610664
• Log P: 2.7610664
• Molar Refractivity: 63.1602 cm^3
• Polarizability: 24.32429 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.557

Product Information

• Purity: 95%