2-[(diethylamino)methyl]aniline

• ChemBase ID: 257233
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(CN(CC)CC)c(N)cccc1
• Canonical SMILES: CCN(Cc1ccccc1N)CC
• InChI: InChI=1S/C11H18N2/c1-3-13(4-2)9-10-7-5-6-8-11(10)12/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: XUNNOCZTJBRTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diethylamino)methyl]aniline
• IUPAC Traditional name: 2-[(diethylamino)methyl]aniline
• Synonyms: 2-[(diethylamino)methyl]aniline

Database IDs

• MDL Number: MFCD08144100
• PubChem SID: 164313143
• PubChem CID: 6484208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4998832
• LogD (pH = 7.4): -0.025980687
• Log P: 1.7993325
• Molar Refractivity: 58.7983 cm^3
• Polarizability: 22.244179 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.757

Product Information

• Purity: 95%