2-((1S,2S)-1-Ethyl-2-(phenylmethoxy)propyl)hydrazinecarboxaldehyde

C₁₃H₂₀N₂O₂CAS 170985-85-0236.32 g/mol

Open in Covalent MOL file

Amide Ether Secondary amine

Properties

Molecular formula: C₁₃H₂₀N₂O₂
Molar mass: 236.32 g/mol
Exact mass: 236.1525 Da
logP: 1.62Crippen estimate
Polar surface area: 50.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 8
Stereocentres: S, Sin SMILES atom order

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

170985-85-0

SMILES

CC[C@@H]([C@H](C)OCC1=CC=CC=C1)NNC=O

InChIKey

LNEGZKZTVLXZFX-AAEUAGOBSA-N

InChI

InChI=1S/C13H20N2O2/c1-3-13(15-14-10-16)11(2)17-9-12-7-5-4-6-8-12/h4-8,10-11,13,15H,3,9H2,1-2H3,(H,14,16)/t11-,13-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.05 (d, J = 5.0 Hz, 1H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 4.54 (s, 2H), 3.84 (quint, J = 7.0 Hz, 1H), 3.23 (q, J = 7.0 Hz, 1H), 1.51 (quint, J = 7.0 Hz, 2H), 1.20 (br s, 1H), 1.19 (d, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 163.1, 140.8, 128.5, 127.5, 126.9, 83.0, 70.2, 57.4, 25.7, 15.4, 9.2.

[M + H]+

[M + H]+ Calcd for C13H21N2O2 237.1598

[M + Na]+

[M + Na]+ Calcd for C13H20N2NaO2 259.1417

[M − H]−

[M − H]− Calcd for C13H19N2O2 235.1452

Elemental analysis

Anal. Calcd for C13H20N2O2: C, 66.07; H, 8.53; N, 11.85.