1,2-bis(4-methoxyphenyl)ethan-1-amine

• ChemBase ID: 18689
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: C(c1ccc(cc1)OC)(Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)CC(c1ccc(cc1)OC)N
• InChI: InChI=1S/C16H19NO2/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10,16H,11,17H2,1-2H3
• InChIKey: HKSKSPMTGBSDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1,2-bis(4-methoxyphenyl)ethanamine
• Synonyms: 1,2-bis(4-methoxyphenyl)ethanamine; 1,2-Bis-(4-methoxy-phenyl)-ethylamine

Database IDs

• CAS Number: 62402-45-3
• MDL Number: MFCD06655633
• PubChem SID: 160981996
• PubChem CID: 112487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14848515
• LogD (pH = 7.4): 0.6211249
• Log P: 2.856573
• Molar Refractivity: 76.4956 cm^3
• Polarizability: 30.104214 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.809

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%