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

• ChemBase ID: 253882
• Molecular Formular: C15H20ClNO
• Molecular Mass: 265.7784
• Monoisotopic Mass: 265.12334195
• SMILES: C(=O)(NC(c1cc2c(cc1)CCCC2)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C15H20ClNO/c1-10(16)15(18)17-11(2)13-8-7-12-5-3-4-6-14(12)9-13/h7-11H,3-6H2,1-2H3,(H,17,18)
• InChIKey: BIHJSEKPLJLDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12566672
• PubChem SID: 164309792
• PubChem CID: 43424731

CALCULATED PROPERTIES

• Acid pKa: 12.312718
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8927982
• LogD (pH = 7.4): 3.8927934
• Log P: 3.8927982
• Molar Refractivity: 75.1233 cm^3
• Polarizability: 29.039078 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.973

Product Information

• Purity: 95%