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

• ChemBase ID: 126196
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: NCC(OC)c1ccc2OCOc2c1
• Canonical SMILES: COC(c1ccc2c(c1)OCO2)CN
• InChI: InChI=1S/C10H13NO3/c1-12-10(5-11)7-2-3-8-9(4-7)14-6-13-8/h2-4,10H,5-6,11H2,1H3
• InChIKey: KUTKTMOZFCYDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-methoxyethan-1-amine
• IUPAC Traditional name: boh (drug)
• Synonyms: 3,4-methylenedioxy-β-methoxyphenethylamine; BOH (drug)

Database IDs

• CAS Number: 73304-06-0
• PubChem SID: 162220537
• PubChem CID: 44719487
• Chemspider ID: 21106264
• Wikipedia Title: BOH_(drug)
• Medline Plus: a609035

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1755514
• LogD (pH = 7.4): -0.8782656
• Log P: 0.7350393
• Molar Refractivity: 51.012 cm^3
• Polarizability: 20.536903 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled