bis[(2,4-dimethoxyphenyl)methyl]amine

• ChemBase ID: 70644
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N(Cc1c(cc(cc1)OC)OC)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNCc1ccc(cc1OC)OC
• InChI: InChI=1S/C18H23NO4/c1-20-15-7-5-13(17(9-15)22-3)11-19-12-14-6-8-16(21-2)10-18(14)23-4/h5-10,19H,11-12H2,1-4H3
• InChIKey: IZWMZVDEYOKQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(2,4-dimethoxyphenyl)methyl]amine
• IUPAC Traditional name: bis[(2,4-dimethoxyphenyl)methyl]amine
• Synonyms: Bis(2,4-dimethoxybenzyl)amine

Database IDs

• CAS Number: 20781-23-1
• MDL Number: MFCD00040480
• PubChem SID: 162036359
• PubChem CID: 88696

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34165004
• LogD (pH = 7.4): 2.057304
• Log P: 2.6253827
• Molar Refractivity: 89.7714 cm^3
• Polarizability: 35.194008 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%