2-chloro-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

• ChemBase ID: 249406
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: N(C(=O)CCl)C(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: ClCC(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C14H18ClNO/c1-10(16-14(17)9-15)12-7-6-11-4-2-3-5-13(11)8-12/h6-8,10H,2-5,9H2,1H3,(H,16,17)
• InChIKey: SAVUWIQTERSJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD06655781
• PubChem SID: 164305316
• PubChem CID: 4962355

CALCULATED PROPERTIES

• Acid pKa: 12.391908
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3240337
• LogD (pH = 7.4): 3.32403
• Log P: 3.324034
• Molar Refractivity: 70.6294 cm^3
• Polarizability: 27.197853 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.444

Product Information

• Purity: 95%