2-(3-methoxy-4-propoxyphenyl)ethan-1-amine

• ChemBase ID: 32192
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)CCN)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)CCN
• InChI: InChI=1S/C12H19NO2/c1-3-8-15-11-5-4-10(6-7-13)9-12(11)14-2/h4-5,9H,3,6-8,13H2,1-2H3
• InChIKey: SREDMHHCBHOIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxy-4-propoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-methoxy-4-propoxyphenyl)ethanamine
• Synonyms: 3-Methoxy-4-propoxyphenethylamine; 2-(3-methoxy-4-propoxyphenyl)ethanamine

Database IDs

• CAS Number: 86456-98-6
• MDL Number: MFCD08449665
• PubChem SID: 160995499
• PubChem CID: 22339895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0583763
• LogD (pH = 7.4): -0.3557123
• Log P: 1.9516633
• Molar Refractivity: 61.4854 cm^3
• Polarizability: 24.180498 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false