1-(2H-1,3-benzodioxol-5-yl)propan-1-amine

• ChemBase ID: 125707
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CCC(N)c1ccc2OCOc2c1
• Canonical SMILES: CCC(c1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C10H13NO2/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5,8H,2,6,11H2,1H3
• InChIKey: VEOUOCLRLNJOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)propan-1-amine
• IUPAC Traditional name: α (psychedelic)
• Synonyms: ALPHA (psychedelic)

Database IDs

• CAS Number: 127292-42-6
• PubChem SID: 162220057
• PubChem CID: 14647596
• Chemspider ID: 11853242
• Wikipedia Title: ALPHA_(psychedelic)

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.341171
• LogD (pH = 7.4): -0.5412977
• Log P: 1.6613451
• Molar Refractivity: 49.2411 cm^3
• Polarizability: 19.835573 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Renal
• Metabolism: Hepatic