3-(dimethylamino)-1-(naphthalen-1-yl)propan-1-one

• ChemBase ID: 68178
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: C(=O)(CCN(C)C)c1c2ccccc2ccc1
• Canonical SMILES: CN(CCC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C15H17NO/c1-16(2)11-10-15(17)14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,10-11H2,1-2H3
• InChIKey: CXDXSNWZXJVDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-(naphthalen-1-yl)propan-1-one
• IUPAC Traditional name: 3-(dimethylamino)-1-(naphthalen-1-yl)propan-1-one
• Synonyms: 3-(Dimethylamino)-1-(naphthalen-5-yl)propan-1-one; 3-(Dimethylamino)-1-(naphthalen-1-yl)propan-1-one

Database IDs

• CAS Number: 10320-49-7
• MDL Number: MFCD09753763
• PubChem SID: 162033910
• PubChem CID: 408289

CALCULATED PROPERTIES

• Acid pKa: 15.502286
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.04106606
• LogD (pH = 7.4): 1.7320689
• Log P: 2.6488812
• Molar Refractivity: 71.0394 cm^3
• Polarizability: 28.730844 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%