2-(7-methoxy-2H-1,3-benzodioxol-5-yl)ethan-1-amine

• ChemBase ID: 128110
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: O1c2cc(cc(OC)c2OC1)CCN
• Canonical SMILES: NCCc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C10H13NO3/c1-12-8-4-7(2-3-11)5-9-10(8)14-6-13-9/h4-5H,2-3,6,11H2,1H3
• InChIKey: ORXQUAPZHKCCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)ethan-1-amine
• IUPAC Traditional name: lophophine
• Synonyms: Lophophine; 7-METHOXY-1,3-BENZODIOXOLE-5-ETHANAMINE

Database IDs

• CAS Number: 23693-38-1
• PubChem SID: 162222424
• PubChem CID: 90239
• CHEMBL: 159620
• Chemspider ID: 81465
• Wikipedia Title: Lophophine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1552176
• LogD (pH = 7.4): -1.4300221
• Log P: 0.8532377
• Molar Refractivity: 51.5165 cm^3
• Polarizability: 20.45244 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 (but may be covered under the Federal Analogue Act in the United States and under similar bills in other countries due to its similarity to mescaline and MMDA)

Product Information

• Purity: 98%