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

• ChemBase ID: 252736
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: N(C1c2c(CCC1)cccc2)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C13H16ClNO/c14-9-8-13(16)15-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12H,3,5,7-9H2,(H,15,16)
• InChIKey: XXBNQGPXUWOBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505354
• PubChem SID: 164308646
• PubChem CID: 42929452

CALCULATED PROPERTIES

• Acid pKa: 14.150892
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6810102
• LogD (pH = 7.4): 2.6810102
• Log P: 2.6810102
• Molar Refractivity: 65.6096 cm^3
• Polarizability: 25.433496 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.515

Product Information

• Purity: 95%