N-[2,6-bis(propan-2-yl)phenyl]-3-chloropropanamide

• ChemBase ID: 252727
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: c1(NC(=O)CCCl)c(C(C)C)cccc1C(C)C
• Canonical SMILES: ClCCC(=O)Nc1c(cccc1C(C)C)C(C)C
• InChI: InChI=1S/C15H22ClNO/c1-10(2)12-6-5-7-13(11(3)4)15(12)17-14(18)8-9-16/h5-7,10-11H,8-9H2,1-4H3,(H,17,18)
• InChIKey: PNCYADNWASGBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,6-bis(propan-2-yl)phenyl]-3-chloropropanamide
• IUPAC Traditional name: 3-chloro-N-(2,6-diisopropylphenyl)propanamide
• Synonyms: 3-chloro-N-(2,6-diisopropylphenyl)propanamide

Database IDs

• MDL Number: MFCD03077234
• PubChem SID: 164308637
• PubChem CID: 16227399

CALCULATED PROPERTIES

• Acid pKa: 14.18233
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.475331
• LogD (pH = 7.4): 4.475331
• Log P: 4.475331
• Molar Refractivity: 78.7552 cm^3
• Polarizability: 29.755125 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.807

Product Information

• Purity: 95%