6-propyl-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 16680
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12c(cc(c(c1)CCC)N)OCO2
• Canonical SMILES: CCCc1cc2OCOc2cc1N
• InChI: InChI=1S/C10H13NO2/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9/h4-5H,2-3,6,11H2,1H3
• InChIKey: DDSCEGQNNBUNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propyl-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 6-propyl-2H-1,3-benzodioxol-5-amine
• Synonyms: 6-Propyl-benzo[1,3]dioxol-5-ylamine

Database IDs

• MDL Number: MFCD03768215
• PubChem SID: 160979987
• PubChem CID: 236072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1502633
• LogD (pH = 7.4): 2.1698563
• Log P: 2.1701121
• Molar Refractivity: 50.7685 cm^3
• Polarizability: 19.378084 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false