N,N-dimethyl-4-({[4-(propan-2-yl)phenyl]amino}methyl)aniline

• ChemBase ID: 798780
• Molecular Formular: C18H24N2
• Molecular Mass: 268.39656
• Monoisotopic Mass: 268.19394878
• SMILES: N(c1ccc(cc1)CNc1ccc(cc1)C(C)C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)NCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C18H24N2/c1-14(2)16-7-9-17(10-8-16)19-13-15-5-11-18(12-6-15)20(3)4/h5-12,14,19H,13H2,1-4H3
• InChIKey: HRQJDEOSZHNOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-({[4-(propan-2-yl)phenyl]amino}methyl)aniline
• IUPAC Traditional name: 4-{[(4-isopropylphenyl)amino]methyl}-N,N-dimethylaniline
• Synonyms: 4-((4-isopropylphenylamino)methyl)-N,N-dimethylaniline

Database IDs

• CAS Number: 400858-39-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.412781
• LogD (pH = 7.4): 4.522006
• Log P: 4.52355
• Molar Refractivity: 89.4838 cm^3
• Polarizability: 33.24171 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%