[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride

C18H24ClNO2S — CID 14751263

IUPAC[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
SMILESCN(C)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C18H23NO2S.ClH/c1-18(2,3)14-10-12(17(21)15-7-6-8-22-15)9-13(16(14)20)11-19(4)5;/h6-10,20H,11H2,1-5H3;1H
InChIKeySKLCKIWFHYTILB-UHFFFAOYSA-N
MW353.92 g/mol
LogP4.47
Rot. Bonds4

About [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride

[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride (PubChem CID 14751263) has the molecular formula C18H24ClNO2S and a molecular weight of 353.92 g/mol. Its IUPAC name is [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
PubChem CID14751263
Molecular FormulaC18H24ClNO2S
Molecular Weight353.92 g/mol
Exact Mass353.12
IUPAC Name[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
SMILESCN(C)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C18H23NO2S.ClH/c1-18(2,3)14-10-12(17(21)15-7-6-8-22-15)9-13(16(14)20)11-19(4)5;/h6-10,20H,11H2,1-5H3;1H
InChIKeySKLCKIWFHYTILB-UHFFFAOYSA-N
XLogP4.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751245
benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
CID 14751228
(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride
CID 88609592
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
CID 14751310
6-tert-butyl-4-[(dimethylamino)methyl]-2,3-dimethylphenol
CID 22101590
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone
CID 14751319
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
CID 102048603
bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone
CID 54010835
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone
CID 10757665
1-(2-tert-butylphenyl)-N,N-dimethylmethanamine
CID 21304895
(3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride
CID 70363975
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride?
The IUPAC name of [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride (CID 14751263) is [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride.
What is the SMILES notation for [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride?
The canonical SMILES for [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride is CN(C)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride?
The InChIKey is SKLCKIWFHYTILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S.ClH/c1-18(2,3)14-10-12(17(21)15-7-6-8-22-15)9-13(16(14)20)11-19(4)5;/h6-10,20H,11H2,1-5H3;1H.
What are the key properties of [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride?
[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride has a molecular weight of 353.92 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride is sourced from PubChem (CID 14751263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).