1-N,1-N-diethyl-4-N-(3-phenylpropyl)benzene-1,4-diamine

• ChemBase ID: 29611
• Molecular Formular: C19H26N2
• Molecular Mass: 282.42314
• Monoisotopic Mass: 282.20959884
• SMILES: c1(N(CC)CC)ccc(NCCCc2ccccc2)cc1
• Canonical SMILES: CCN(c1ccc(cc1)NCCCc1ccccc1)CC
• InChI: InChI=1S/C19H26N2/c1-3-21(4-2)19-14-12-18(13-15-19)20-16-8-11-17-9-6-5-7-10-17/h5-7,9-10,12-15,20H,3-4,8,11,16H2,1-2H3
• InChIKey: GMASILVAUCAKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-diethyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
• Synonyms: N1,N1-diethyl-N4-(3-phenylpropyl)-1,4-benzenediamine

Database IDs

• MDL Number: MFCD03210863
• PubChem SID: 160992918
• PubChem CID: 28308958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7189825
• LogD (pH = 7.4): 4.344623
• Log P: 4.7253866
• Molar Refractivity: 94.1462 cm^3
• Polarizability: 35.093815 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false