1-(3-methoxy-4-methylphenyl)propan-2-amine

• ChemBase ID: 125395
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: COc1cc(CC(N)C)ccc1C
• Canonical SMILES: COc1cc(ccc1C)CC(N)C
• InChI: InChI=1S/C11H17NO/c1-8-4-5-10(6-9(2)12)7-11(8)13-3/h4-5,7,9H,6,12H2,1-3H3
• InChIKey: XDXMRSBXBOXSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-methylphenyl)propan-2-amine
• IUPAC Traditional name: 3-methoxy-4-methylamphetamine
• Synonyms: 3-Methoxy-4-methylamphetamine

Database IDs

• CAS Number: 87179-33-7
• PubChem SID: 162219745
• PubChem CID: 91253
• CHEMBL: 47696
• Chemspider ID: 82402
• Wikipedia Title: 3-Methoxy-4-methylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85904145
• LogD (pH = 7.4): -0.31557655
• Log P: 2.1600006
• Molar Refractivity: 55.2096 cm^3
• Polarizability: 21.602932 Å^3
• Polar Surface Area: 35.25 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)