(3-ethoxy-4-methoxyphenyl)methanamine

• ChemBase ID: 18283
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(c(ccc(c1)CN)OC)OCC
• Canonical SMILES: CCOc1cc(CN)ccc1OC
• InChI: InChI=1S/C10H15NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3,7,11H2,1-2H3
• InChIKey: SEMVGKZMRJJWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxy-4-methoxyphenyl)methanamine
• IUPAC Traditional name: (3-ethoxy-4-methoxyphenyl)methanamine
• Synonyms: 3-Ethoxy-4-methoxy-benzylamine; (3-ethoxy-4-methoxybenzyl)amine; (3-ethoxy-4-methoxyphenyl)methanamine

Database IDs

• CAS Number: 108439-67-4
• MDL Number: MFCD07786737
• PubChem SID: 160981590
• PubChem CID: 6486613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8397996
• LogD (pH = 7.4): -0.84416693
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%