N-(2-aminoethyl)naphthalen-1-amine

• ChemBase ID: 128494
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1cccc2cccc(NCCN)c12
• Canonical SMILES: NCCNc1cccc2c1cccc2
• InChI: InChI=1S/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2
• InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)naphthalen-1-amine
• IUPAC Traditional name: N-(1-naphthyl)ethylenediamine
• Synonyms: N-1-Naphthyl-1,2-ethanediamine< /br>Naphthylethylenediamine; N-(1-Naphthyl)ethylenediamine

Database IDs

• PubChem SID: 162222801
• PubChem CID: 15107
• Chemspider ID: 14379
• Wikipedia Title: N-(1-Naphthyl)ethylenediamine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.360457
• LogD (pH = 7.4): -0.5188825
• Log P: 1.6385169
• Molar Refractivity: 60.6518 cm^3
• Polarizability: 24.321346 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 30 g/1000 mL (dihydrochloride, 20 °C) in water
• Apperance: Off-white crystals (dihydrochloride)
• Flash Point: Non-flammable
• Density: 380 kg/m^3 (dihydrochloride)
• Odor: Odorless

Safety Information

• Risk Statements: R36 R38
• Safety Statements: S22
• EU Index: Not listed
• Main Hazard: Irritant
• NFPA704:
  

  1

  2

  0