4-[(ethylamino)methyl]-N,N-dimethylaniline

• ChemBase ID: 248172
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(N(C)C)ccc(cc1)CNCC
• Canonical SMILES: CCNCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C11H18N2/c1-4-12-9-10-5-7-11(8-6-10)13(2)3/h5-8,12H,4,9H2,1-3H3
• InChIKey: JPQUAUQJXYRDKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(ethylamino)methyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[(ethylamino)methyl]-N,N-dimethylaniline
• Synonyms: N-[4-(dimethylamino)benzyl]-N-ethylamine

Database IDs

• MDL Number: MFCD00465457
• PubChem SID: 164304082
• PubChem CID: 3542461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2532915
• LogD (pH = 7.4): -0.42815295
• Log P: 1.9964465
• Molar Refractivity: 58.4832 cm^3
• Polarizability: 22.242382 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%