N,N-diethylnaphthalene-1-carboxamide

• ChemBase ID: 167360
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1ccc2c(c1)c(ccc2)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cccc2c1cccc2)CC
• InChI: InChI=1S/C15H17NO/c1-3-16(4-2)15(17)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3
• InChIKey: SZOIQCLRXFNYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethylnaphthalene-1-carboxamide
• IUPAC Traditional name: N,N-diethylnaphthalene-1-carboxamide
• Synonyms: N,N-Diethyl-1-naphthalenecarboxamide; NSC 23062; N,N-Diethyl-1-naphthamide

Database IDs

• CAS Number: 5454-10-4
• PubChem SID: 162261493
• PubChem CID: 229388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9743304
• LogD (pH = 7.4): 2.974331
• Log P: 2.974331
• Molar Refractivity: 70.8772 cm^3
• Polarizability: 28.1059 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Oil