4-{[(4-methoxyphenyl)amino]methyl}-N,N-dimethylaniline

• ChemBase ID: 243360
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1(N(C)C)ccc(CNc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H20N2O/c1-18(2)15-8-4-13(5-9-15)12-17-14-6-10-16(19-3)11-7-14/h4-11,17H,12H2,1-3H3
• InChIKey: RDKKBVHEHXPZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-methoxyphenyl)amino]methyl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{[(4-methoxyphenyl)amino]methyl}-N,N-dimethylaniline
• Synonyms: N-[4-(dimethylamino)benzyl]-N-(4-methoxyphenyl)amine

Database IDs

• CAS Number: 13159-99-4
• MDL Number: MFCD00086826
• PubChem SID: 164299270
• PubChem CID: 855075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9300869
• LogD (pH = 7.4): 3.1180732
• Log P: 3.1208696
• Molar Refractivity: 81.7562 cm^3
• Polarizability: 30.264357 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.357

Product Information

• Purity: 95%