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

• ChemBase ID: 23955
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1c2c(cc(c1N)CCC)OCO2.Cl
• Canonical SMILES: CCCc1cc2OCOc2cc1N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-2-3-7-4-9-10(5-8(7)11)13-6-12-9;/h4-5H,2-3,6,11H2,1H3;1H
• InChIKey: YNRIRDBUUGOENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03175092
• PubChem SID: 160987262
• PubChem CID: 2927034

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