2-chloro-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase ID: 260684
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C13H17ClN2O/c14-10-13(17)15-7-9-16-8-3-5-11-4-1-2-6-12(11)16/h1-2,4,6H,3,5,7-10H2,(H,15,17)
• InChIKey: LYALXKTYSYGQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD17976963
• PubChem SID: 164316594
• PubChem CID: 50988913

CALCULATED PROPERTIES

• Acid pKa: 13.532873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.078073
• LogD (pH = 7.4): 2.1243303
• Log P: 2.1249535
• Molar Refractivity: 70.544 cm^3
• Polarizability: 26.587824 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.693

Product Information

• Purity: 95%