2-aminoethyl 2-(naphthalen-1-yl)acetate

• ChemBase ID: 5743
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: NCCOC(=O)Cc1cccc2c1cccc2
• Canonical SMILES: NCCOC(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2
• InChIKey: PDCSQCHNOPNJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethyl 2-(naphthalen-1-yl)acetate
• IUPAC Traditional name: 2-aminoethyl 2-(naphthalen-1-yl)acetate
• Synonyms: 2-aminoethyl naphthalen-1-ylacetate

Database IDs

• PubChem SID: 160969170; 99444586
• PubChem CID: 24883481

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0036759
• LogD (pH = 7.4): 0.1427687
• Log P: 1.9493811
• Molar Refractivity: 66.5347 cm^3
• Polarizability: 27.53117 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.12
• LOG S: -3.98
• Solubility (Water): 2.43e-02 g/l

DETAILS

DrugBank - DB08115

Drug information: experimental