{2-[4-(4-{4-[2-(diethylamino)ethoxy]phenyl}hexan-3-yl)phenoxy]ethyl}diethylamine

• ChemBase ID: 54845
• Molecular Formular: C30H48N2O2
• Molecular Mass: 468.71432
• Monoisotopic Mass: 468.37157879
• SMILES: O(c1ccc(C(C(CC)c2ccc(OCCN(CC)CC)cc2)CC)cc1)CCN(CC)CC
• Canonical SMILES: CCC(C(c1ccc(cc1)OCCN(CC)CC)CC)c1ccc(cc1)OCCN(CC)CC
• InChI: InChI=1S/C30H48N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20,29-30H,7-12,21-24H2,1-6H3
• InChIKey: UBDWKOZBPSKHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(4-{4-[2-(diethylamino)ethoxy]phenyl}hexan-3-yl)phenoxy]ethyl}diethylamine
• IUPAC Traditional name: {2-[4-(4-{4-[2-(diethylamino)ethoxy]phenyl}hexan-3-yl)phenoxy]ethyl}diethylamine
• Synonyms: 2,2'-[3,4-Hexanediylbis(4,1-phenyleneoxy)]-bis(N,N-diethylethanamine)

Database IDs

• CAS Number: 69-14-7
• MDL Number: MFCD08694880
• PubChem SID: 162059608
• PubChem CID: 66143

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45047078
• LogD (pH = 7.4): 3.2664633
• Log P: 7.1219625
• Molar Refractivity: 146.6544 cm^3
• Polarizability: 57.392788 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false