(4-ethoxy-3-methoxyphenyl)methanamine

• ChemBase ID: 257204
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(c(ccc(c1)CN)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)CN
• InChI: InChI=1S/C10H15NO2/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-6H,3,7,11H2,1-2H3
• InChIKey: LMUGJOISPLJRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-3-methoxyphenyl)methanamine
• IUPAC Traditional name: (4-ethoxy-3-methoxyphenyl)methanamine
• Synonyms: 1-(4-ethoxy-3-methoxyphenyl)methanamine

Database IDs

• CAS Number: 93489-14-6
• MDL Number: MFCD07754789
• PubChem SID: 164313114
• PubChem CID: 7139460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8398461
• LogD (pH = 7.4): -0.8445329
• Log P: 1.1404797
• Molar Refractivity: 52.2064 cm^3
• Polarizability: 20.568935 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%