Pk-11195

C₂₁H₂₁ClN₂OCAS 85532-75-8352.86 g/mol

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Amide Aryl halide

Properties

Molecular formula: C₂₁H₂₁ClN₂O
Molar mass: 352.86 g/mol
Exact mass: 352.1342 Da
logP: 5.43Crippen estimate
Polar surface area: 33.2 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

85532-75-8

SMILES

CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1

InChIKey

RAVIZVQZGXBOQO-UHFFFAOYSA-N

InChI

InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.34 (s, 1H), 7.95 (dd, J = 8.2, 1.3 Hz, 1H), 7.80 (m, J = 8.2, 1.3 Hz, 1H), 7.71 (dd, J = 7.7, 1.6 Hz, 1H), 7.68 (m, J = 8.2, 7.0, 1.3 Hz, 1H), 7.60 (m, J = 8.2, 7.0, 1.3 Hz, 1H), 7.59 (dd, J = 7.7, 1.6 Hz, 1H), 7.47 (m, J = 7.7, 1.6 Hz, 1H), 7.44 (m, J = 7.7, 1.6 Hz, 1H), 4.05 (sext, J = 7.0 Hz, 1H), 2.85 (s, 3H), 1.55 (quint, J = 7.0 Hz, 2H), 1.14 (d, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.3, 165.6, 148.6, 141.6, 136.3, 133.7, 131.0, 130.3, 129.1, 128.4, 128.3, 127.6, 127.2, 126.9, 126.4, 118.2, 59.3, 31.6, 30.7, 21.4, 8.9.

[M + H]+

[M + H]+ Calcd for C21H22ClN2O 353.1415

[M + Na]+

[M + Na]+ Calcd for C21H21ClN2NaO 375.1235

[M − H]−

[M − H]− Calcd for C21H20ClN2O 351.1270

Elemental analysis

Anal. Calcd for C21H21ClN2O: C, 71.48; H, 6.00; N, 7.94.