1-N,1-N-diethyl-4-N-{[4-(propan-2-yloxy)phenyl]methyl}benzene-1,4-diamine

• ChemBase ID: 28690
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: c1(N(CC)CC)ccc(NCc2ccc(OC(C)C)cc2)cc1
• Canonical SMILES: CCN(c1ccc(cc1)NCc1ccc(cc1)OC(C)C)CC
• InChI: InChI=1S/C20H28N2O/c1-5-22(6-2)19-11-9-18(10-12-19)21-15-17-7-13-20(14-8-17)23-16(3)4/h7-14,16,21H,5-6,15H2,1-4H3
• InChIKey: ZDEZVFBRZFGQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-4-N-{[4-(propan-2-yloxy)phenyl]methyl}benzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-diethyl-4-N-[(4-isopropoxyphenyl)methyl]benzene-1,4-diamine
• Synonyms: N1,N1-diethyl-N4-(4-isopropoxybenzyl)-1,4-benzenediamine

Database IDs

• MDL Number: MFCD10687409
• PubChem SID: 160991997
• PubChem CID: 28307773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6857595
• LogD (pH = 7.4): 4.28186
• Log P: 4.6078687
• Molar Refractivity: 100.4208 cm^3
• Polarizability: 37.64758 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false