N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]-2-(2-chloro-3,4-dimethoxyphenyl)ethylamine

C19H24ClNO4CAS 71636-38-9365.85 g/mol

Open in Covalent MOL file
OOHNHOOCl
AlcoholAryl halideEtherSecondary amine

Properties

Molecular formula
C19H24ClNO4
Molar mass
365.85 g/mol
Exact mass
365.1394 Da
Melting point
118.5–121 °C
logP
3.23Crippen estimate
Polar surface area
60.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
9

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
71636-38-9
SMILES
COc1ccc(C(O)CNCCc2ccc(OC)c(OC)c2Cl)cc1
InChIKey
PQRXADLRQKVLHQ-UHFFFAOYSA-N
InChI
InChI=1S/C19H24ClNO4/c1-23-15-7-4-13(5-8-15)16(22)12-21-11-10-14-6-9-17(24-2)19(25-3)18(14)20/h4-9,16,21-22H,10-12H2,1-3H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.20 (d, J = 7.7 Hz, 2H), 6.81 (d, J = 7.7 Hz, 2H), 6.67 (m, J = 7.7 Hz, 1H), 6.64 (m, J = 7.7 Hz, 1H), 5.33 (t, J = 7.0 Hz, 1H), 3.80 (s, 3H), 3.80 (s, 3H), 3.80 (s, 3H), 3.33 (d, J = 7.0 Hz, 2H), 2.97 (m, J = 7.0 Hz, 2H), 2.87 (m, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.20 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 158.9, 145.5, 143.6, 137.6, 133.1, 127.9, 122.1, 120.8, 114.1, 112.9, 80.0, 58.9, 56.0, 56.0, 56.0, 51.3, 38.0.
[M + H]+
[M + H]+ Calcd for C19H25ClNO4 366.1467
[M + Na]+
[M + Na]+ Calcd for C19H24ClNNaO4 388.1286
[M − H]−
[M − H]− Calcd for C19H23ClNO4 364.1321
Elemental analysis
Anal. Calcd for C19H24ClNO4: C, 62.38; H, 6.61; N, 3.83.

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Names and synonyms

4 names
  • α-[[[2-(2-Chloro-3,4-dimethoxyphenyl)ethyl]amino]methyl]-4-methoxybenzenemethanol
  • Benzenemethanol, α-[[[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]methyl]-4-methoxy-
  • 2-(2-Chloro-3,4-dimethoxyphenethylamino)-1-(4-methoxyphenyl)ethanol
  • 2-[2-(2-Chloro-3,4-dimethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)ethanol

Work with N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]-2-(2-chloro-3,4-dimethoxyphenyl)ethylamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Sinomenine hydrochloride6080-33-7

Elsewhere

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