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

• ChemBase ID: 295949
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: COc1ccc(cc1)C(CN)c1ccc(cc1)OC
• Canonical SMILES: NCC(c1ccc(cc1)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C16H19NO2/c1-18-14-7-3-12(4-8-14)16(11-17)13-5-9-15(19-2)10-6-13/h3-10,16H,11,17H2,1-2H3
• InChIKey: VVTAUYUSSABNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2,2-bis(4-methoxyphenyl)ethanamine
• Synonyms: 2,2-Bis(4-methoxyphenyl)ethylamine; 2,2-双(4-甲氧基苯基)乙胺

Database IDs

• CAS Number: 85336-83-0
• MDL Number: MFCD04039769
• PubChem SID: 180681480
• PubChem CID: 7016418

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43720537
• LogD (pH = 7.4): 0.2899244
• Log P: 2.5711098
• Molar Refractivity: 76.7794 cm^3
• Polarizability: 30.104027 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%