3-[2-(diethylamino)ethyl]aniline

• ChemBase ID: 160006
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1(cccc(c1)CCN(CC)CC)N
• Canonical SMILES: CCN(CCc1cccc(c1)N)CC
• InChI: InChI=1S/C12H20N2/c1-3-14(4-2)9-8-11-6-5-7-12(13)10-11/h5-7,10H,3-4,8-9,13H2,1-2H3
• InChIKey: LAGODRBIOPZVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(diethylamino)ethyl]aniline
• IUPAC Traditional name: 3-[2-(diethylamino)ethyl]aniline
• Synonyms: 3-(2-(Diethylamino)ethyl)aniline; 3-(2-(Diethylamino)ethyl)benzenamine; 3-Amino-N,N-diethyl-benzeneethanamine

Database IDs

• CAS Number: 932394-03-1
• PubChem SID: 162254141
• PubChem CID: 28720805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.395908
• LogD (pH = 7.4): -0.38531673
• Log P: 2.0879939
• Molar Refractivity: 63.5533 cm^3
• Polarizability: 24.012962 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A604860

Intermediate in the preparation of Ropinirole derivatives.