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

• ChemBase ID: 253876
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: C(=O)(NC(c1c2c(ccc1)cccc2)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C15H16ClNO/c1-10(16)15(18)17-11(2)13-9-5-7-12-6-3-4-8-14(12)13/h3-11H,1-2H3,(H,17,18)
• InChIKey: KWYHBUOQIJXTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11546999
• PubChem SID: 164309786
• PubChem CID: 43132162

CALCULATED PROPERTIES

• Acid pKa: 12.296161
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4300206
• LogD (pH = 7.4): 3.4300158
• Log P: 3.4300206
• Molar Refractivity: 74.0913 cm^3
• Polarizability: 30.077139 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.575

Product Information

• Purity: 95%