(3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride

C13H19ClN2OS — CID 119791768

IUPAC(3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride
SMILESCCC1CN(C(=O)c2cccc(N)c2)CCS1.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-2-12-9-15(6-7-17-12)13(16)10-4-3-5-11(14)8-10;/h3-5,8,12H,2,6-7,9,14H2,1H3;1H
InChIKeyVRBURVXSEOJJCM-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.66
Rot. Bonds2

About (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride

(3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride (PubChem CID 119791768) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride
PubChem CID119791768
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name(3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride
SMILESCCC1CN(C(=O)c2cccc(N)c2)CCS1.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-2-12-9-15(6-7-17-12)13(16)10-4-3-5-11(14)8-10;/h3-5,8,12H,2,6-7,9,14H2,1H3;1H
InChIKeyVRBURVXSEOJJCM-UHFFFAOYSA-N
XLogP2.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
(3-aminophenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16795093
(3-aminophenyl)-thiomorpholin-4-ylmethanone
CID 28786527
(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843269
2-(4-aminophenyl)-1-(2-ethylthiomorpholin-4-yl)ethanone;hydrochloride
CID 119791744
(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
CID 119783621
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(3-aminophenyl)-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 119895929
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
(3-aminophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973373
(3-aminophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793415
(2-ethylthiomorpholin-4-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 115665116

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride?
The IUPAC name of (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride (CID 119791768) is (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride.
What is the SMILES notation for (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride?
The canonical SMILES for (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride is CCC1CN(C(=O)c2cccc(N)c2)CCS1.Cl.
What is the InChIKey of (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride?
The InChIKey is VRBURVXSEOJJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS.ClH/c1-2-12-9-15(6-7-17-12)13(16)10-4-3-5-11(14)8-10;/h3-5,8,12H,2,6-7,9,14H2,1H3;1H.
What are the key properties of (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride?
(3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride has a molecular weight of 286.83 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119791768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).