3-Dimethylamino-1-(2-thienyl)-1-propanone hydrochloride

C₉H₁₄ClNOSCAS 5424-47-5219.73 g/mol

Open in Covalent MOL file

Ketone Tertiary amine

Properties

Molecular formula: C₉H₁₄ClNOS
Molar mass: 219.73 g/mol
Exact mass: 219.0485 Da
Melting point: 172 °C
logP: 2.30Crippen estimate
Polar surface area: 20.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H317 May cause an allergic skin reaction11.1% of notifiers
H318 Causes serious eye damage11.1% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5424-47-5

SMILES

CN(C)CCC(=O)c1cccs1.Cl

InChIKey

HPVHJPMLORARSR-UHFFFAOYSA-N

InChI

InChI=1S/C9H13NOS.ClH/c1-10(2)6-5-8(11)9-4-3-7-12-9;/h3-4,7H,5-6H2,1-2H3;1H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

1-Propanone, 3-(dimethylamino)-1-(2-thienyl)-, hydrochloride (1:1)
1-Propanone, 3-(dimethylamino)-1-(2-thienyl)-, hydrochloride
2-Thienyl 2-dimethylaminoethyl ketone hydrochloride
3-(Dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride

Work with 3-Dimethylamino-1-(2-thienyl)-1-propanone hydrochloride

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

Similar compounds

β-Dimethylaminopropiophenone hydrochloride879-72-161 % similar 1-(2-Thienyl)-1-butanone5333-83-559 % similar 1-(2-Thienyl)-1-propanone13679-75-954 % similar 2-Octanoylthiophene30711-41-254 % similar γ-Oxo-2-thiophenebutanoic acid4653-08-153 % similar 3-Dimethylamino-1-(naphthalen-1-yl)propan-1-one hydrochloride5409-58-552 % similar 2-Bromo-1-(thiophen-2-yl)ethan-1-one10531-41-650 % similar 2-Thenoylacetonitrile33898-90-748 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook