N-ethyl-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 122846
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c12cc(NCC)ccc1OCO2
• Canonical SMILES: CCNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11NO2/c1-2-10-7-3-4-8-9(5-7)12-6-11-8/h3-5,10H,2,6H2,1H3
• InChIKey: FPKGTVXPIULTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-ethyl-2H-1,3-benzodioxol-5-amine
• Synonyms: N-ethylbenzo[d][1,3]dioxol-5-amine

Database IDs

• PubChem SID: 162217199
• PubChem CID: 118365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1784494
• LogD (pH = 7.4): 1.4218748
• Log P: 1.4260653
• Molar Refractivity: 46.7673 cm^3
• Polarizability: 17.615774 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true