2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

• ChemBase ID: 233638
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: C(=O)(NC1c2c(CCC1)cccc2)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC1CCCc2c1cccc2
• InChI: InChI=1S/C13H16ClNO/c1-9(14)13(16)15-12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7,9,12H,4,6,8H2,1H3,(H,15,16)
• InChIKey: JECZABDCMGFFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• Synonyms: 2-chloro-N-1,2,3,4-tetrahydronaphthalen-1-ylpropanamide

Database IDs

• MDL Number: MFCD04626523
• PubChem SID: 164289548
• PubChem CID: 3504079

CALCULATED PROPERTIES

• Acid pKa: 11.975345
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0127616
• LogD (pH = 7.4): 3.0127516
• Log P: 3.0127618
• Molar Refractivity: 65.4041 cm^3
• Polarizability: 25.437107 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.065

Product Information

• Purity: 95%