1-N-benzyl-1-N-ethylbenzene-1,4-diamine

• ChemBase ID: 47780
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: N(c1ccc(N)cc1)(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1ccc(cc1)N)Cc1ccccc1
• InChI: InChI=1S/C15H18N2/c1-2-17(12-13-6-4-3-5-7-13)15-10-8-14(16)9-11-15/h3-11H,2,12,16H2,1H3
• InChIKey: NDFBOKSIVYNZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-1-N-ethylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N-benzyl-1-N-ethylbenzene-1,4-diamine
• Synonyms: N-1-Benzyl-N-1-ethyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD06740637
• PubChem SID: 162052543
• PubChem CID: 7147685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5190737
• LogD (pH = 7.4): 3.304025
• Log P: 3.3336449
• Molar Refractivity: 74.5482 cm^3
• Polarizability: 27.78387 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false