6-chloro-N-ethyl-4-methyl-4-(2H5)phenyl-4H-3,1-benzoxazin-2-amine

• ChemBase ID: 168793
• Molecular Formular: C17H17ClN2O
• Molecular Mass: 300.78268
• Monoisotopic Mass: 300.10294085
• SMILES: c1c(cc2c(c1)N=C(OC2(c1ccccc1)C)NCC)Cl
• Canonical SMILES: CCNC1=Nc2ccc(cc2C(O1)(C)c1ccccc1)Cl
• InChI: InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)
• InChIKey: IBYCYJFUEJQSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-ethyl-4-methyl-4-(^2H₅)phenyl-4H-3,1-benzoxazin-2-amine
• IUPAC Traditional name: 6-chloro-N-ethyl-4-methyl-4-(^2H₅)phenyl-3,1-benzoxazin-2-amine
• Synonyms: 6-Chloro-N-ethyl-4-methyl-4-(phenyl-d4)-4H-3,1-benzoxazin-2-amine; 2-Ethylamino-6-chloro-4-methyl-4-(phenyl-d4)-4H-3,1-benzoxazine; Etifoxin-d4; HOE 36-801-d4; Etifoxine-d5

Database IDs

• PubChem SID: 162262925
• PubChem CID: 71316682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4244604
• LogD (pH = 7.4): 4.588087
• Log P: 4.590648
• Molar Refractivity: 87.2307 cm^3
• Polarizability: 32.803 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E932753

Labelled Etifoxine (E932750). Psychotropic agent with anxiolytic and anticonvulsant activity.

REFERENCES

• Boissier, J.R., et al.: Therapie, 27, 325 (1972)
• Bente, D., et al.: Arzneim. Forsch., 25, 944 (1972)