3-amino-N-(naphthalen-1-yl)propanamide

• ChemBase ID: 308481
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1(NC(=O)CCN)c2c(ccc1)cccc2
• Canonical SMILES: NCCC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C13H14N2O/c14-9-8-13(16)15-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9,14H2,(H,15,16)
• InChIKey: BFLPAGWTWDGIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-amino-N-(naphthalen-1-yl)propanamide
• Synonyms: N~1~-1-naphthyl-beta-alaninamide

Database IDs

• CAS Number: 121494-81-3
• MDL Number: MFCD09816882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4207089
• LogD (pH = 7.4): -0.19787623
• Log P: 1.5133158
• Molar Refractivity: 65.4303 cm^3
• Polarizability: 26.14216 Å^3
• Polar Surface Area: 55.12 Å^2