2-chloro-N-ethyl-N-(naphthalen-1-yl)propanamide

• ChemBase ID: 251146
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: N(C(=O)C(Cl)C)(c1c2c(ccc1)cccc2)CC
• Canonical SMILES: CCN(c1cccc2c1cccc2)C(=O)C(Cl)C
• InChI: InChI=1S/C15H16ClNO/c1-3-17(15(18)11(2)16)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,3H2,1-2H3
• InChIKey: NOUGICWSFQMDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-(naphthalen-1-yl)propanamide
• Synonyms: 2-chloro-N-ethyl-N-1-naphthylpropanamide

Database IDs

• CAS Number: 101111-62-0
• MDL Number: MFCD06359999
• PubChem SID: 164307056
• PubChem CID: 4831809

CALCULATED PROPERTIES

• Acid pKa: 17.760796
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.527415
• LogD (pH = 7.4): 3.527415
• Log P: 3.527415
• Molar Refractivity: 74.4828 cm^3
• Polarizability: 30.069937 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.952

Product Information

• Purity: 95%