(S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine
Properties
- Molecular formula
- C12H19NO4S
- Molar mass
- 273.35 g/mol
- Exact mass
- 273.1035 Da
- logP
- 1.14Crippen estimate
- Polar surface area
- 78.6 Ų
- H-bond donors / acceptors
- 1 / 5
- Rotatable bonds
- 6
- Stereocentres
- Sin SMILES atom order
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H332 Harmful if inhaled100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501
Identifiers
CAS number
608141-42-0SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N)OCInChIKey
BXUJVINGXQGNFD-SNVBAGLBSA-NInChI
InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/t10-/m1/s1Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.83 (m, J = 7.7, 1.6 Hz, 1H), 6.79 (m, J = 7.7 Hz, 1H), 6.79 (d, J = 1.6 Hz, 1H), 4.69 (t, J = 7.0 Hz, 1H), 4.00 (q, J = 7.0 Hz, 2H), 3.80 (s, 3H), 3.64 (d, J = 7.0 Hz, 2H), 2.95 (s, 3H), 1.36 (t, J = 7.0 Hz, 3H), 1.20 (br s, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 145.4, 143.6, 136.5, 120.3, 115.0, 113.6, 69.8, 65.1, 56.0, 48.2, 40.1, 14.3.[M + H]+
[M + H]+ Calcd for C12H20NO4S 274.1108[M + Na]+
[M + Na]+ Calcd for C12H19NNaO4S 296.0927[M − H]−
[M − H]− Calcd for C12H18NO4S 272.0962Elemental analysis
Anal. Calcd for C12H19NO4S: C, 52.73; H, 7.01; N, 5.12; S, 11.73.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- (1S)-1-(3-Ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine
Work with (S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl) ethanone1450657-28-953 % similar
Apremilast608141-41-947 % similar
(R)-N-(2-(1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide608141-44-247 % similar
3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid34840-85-245 % similar
3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid34841-09-345 % similar
3-Ethoxy-4-methoxybenzaldehyde1131-52-844 % similar
3-Ethoxy-4-methoxybenzonitrile60758-86-342 % similar
3-Ethoxy-4-methoxybenzoic acid2651-55-042 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.