4-[(diethylamino)methyl]aniline

• ChemBase ID: 292158
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: Nc1ccc(CN(CC)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)N)CC
• InChI: InChI=1S/C11H18N2/c1-3-13(4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: AFHLJRYAVLIEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]aniline
• IUPAC Traditional name: 4-[(diethylamino)methyl]aniline
• Synonyms: 4-((Diethylamino)methyl)aniline

Database IDs

• CAS Number: 6406-73-1
• MDL Number: MFCD04351408
• PubChem SID: 180677689
• PubChem CID: 236803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6394738
• LogD (pH = 7.4): -0.5155847
• Log P: 1.7993325
• Molar Refractivity: 58.7983 cm^3
• Polarizability: 22.243883 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%