diethyl[2-(3-nitrophenyl)ethyl]amine

• ChemBase ID: 167273
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c1(cccc(c1)CCN(CC)CC)[N+](=O)[O-]
• Canonical SMILES: CCN(CCc1cccc(c1)[N+](=O)[O-])CC
• InChI: InChI=1S/C12H18N2O2/c1-3-13(4-2)9-8-11-6-5-7-12(10-11)14(15)16/h5-7,10H,3-4,8-9H2,1-2H3
• InChIKey: MGOKLRJHSRUNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[2-(3-nitrophenyl)ethyl]amine
• IUPAC Traditional name: diethyl[2-(3-nitrophenyl)ethyl]amine
• Synonyms: N,N-Diethyl-2-(3-nitrophenyl)ethanamine; N,N-Diethyl-3-nitro-benzeneethanamine

Database IDs

• CAS Number: 932405-32-8
• PubChem SID: 162261406
• PubChem CID: 54488035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5075992
• LogD (pH = 7.4): 0.8350199
• Log P: 2.8569038
• Molar Refractivity: 66.1776 cm^3
• Polarizability: 24.678991 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol

DETAILS

Toronto Research Chemicals - D444620

Intermediate in the preparation of Ropinirole derivatives.