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

• ChemBase ID: 123923
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: c1(NC(=O)CCN)c2c(ccc1)cccc2.Cl
• Canonical SMILES: NCCC(=O)Nc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C13H14N2O.ClH/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);1H
• InChIKey: LOQQNWHPKHLAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(naphthalen-1-yl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(naphthalen-1-yl)propanamide hydrochloride
• Synonyms: 3-amino-N-(naphthalen-1-yl)propanamide hydrochloride

Database IDs

• PubChem SID: 162218276
• PubChem CID: 50944217

CALCULATED PROPERTIES

• Acid pKa: 13.416949
• 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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl