Nlg919
Properties
- Molecular formula
- C18H22N2O
- Molar mass
- 282.39 g/mol
- Exact mass
- 282.1732 Da
- logP
- 3.78Crippen estimate
- Polar surface area
- 38.0 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 3
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
1402836-58-1SMILES
C1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)OInChIKey
YTRRAUACYORZLX-UHFFFAOYSA-NInChI
InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.73 (dd, J = 7.7, 1.6 Hz, 1H), 7.59 (s, 1H), 7.56 (m, J = 7.7, 1.6 Hz, 1H), 7.56 (m, J = 7.7, 1.6 Hz, 1H), 7.46 (m, J = 7.7, 1.6 Hz, 1H), 7.40 (s, 1H), 4.68 (t, J = 7.0 Hz, 1H), 4.02 (q, J = 7.0 Hz, 1H), 2.53 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.79 (sext, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 4H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 142.1, 140.0, 138.3, 133.1, 128.2, 127.5, 127.4, 127.3, 127.1, 68.7, 68.6, 48.9, 44.3, 31.4, 26.9, 25.9.[M + H]+
[M + H]+ Calcd for C18H23N2O 283.1805[M + Na]+
[M + Na]+ Calcd for C18H22N2NaO 305.1624[M − H]−
[M − H]− Calcd for C18H21N2O 281.1659Elemental analysis
Anal. Calcd for C18H22N2O: C, 76.56; H, 7.85; N, 9.92.Weigh it out
Type any one amount. The others follow from the molar mass.