(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride

C22H34ClNO2S — CID 88609592

IUPAC(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride
SMILESCC(C)NC(C)C.Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C16H18O2S.C6H15N.ClH/c1-10-8-11(15(18)13-6-5-7-19-13)9-12(14(10)17)16(2,3)4;1-5(2)7-6(3)4;/h5-9,17H,1-4H3;5-7H,1-4H3;1H
InChIKeyFYLATNZGIZRAME-UHFFFAOYSA-N
MW412.04 g/mol
LogP6.11
Rot. Bonds4

About (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride

(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride (PubChem CID 88609592) has the molecular formula C22H34ClNO2S and a molecular weight of 412.04 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride
PubChem CID88609592
Molecular FormulaC22H34ClNO2S
Molecular Weight412.04 g/mol
Exact Mass411.20
IUPAC Name(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride
SMILESCC(C)NC(C)C.Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C16H18O2S.C6H15N.ClH/c1-10-8-11(15(18)13-6-5-7-19-13)9-12(14(10)17)16(2,3)4;1-5(2)7-6(3)4;/h5-9,17H,1-4H3;5-7H,1-4H3;1H
InChIKeyFYLATNZGIZRAME-UHFFFAOYSA-N
XLogP6.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.04
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-butan-2-yl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-methylmethanamine;hydrochloride
CID 70363975
[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751263
(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone
CID 13404184
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 175115619
[3-tert-butyl-5-[[cyclohexyl(prop-2-enyl)amino]methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751245
3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 139649291
benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
CID 14751228
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-thiophen-2-ylmethanone
CID 10757665
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid
CID 117344844
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145
N-(1-aminoprop-1-enyl)-3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 173312575
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride?
The IUPAC name of (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride (CID 88609592) is (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride.
What is the SMILES notation for (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride?
The canonical SMILES for (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride is CC(C)NC(C)C.Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride?
The InChIKey is FYLATNZGIZRAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S.C6H15N.ClH/c1-10-8-11(15(18)13-6-5-7-19-13)9-12(14(10)17)16(2,3)4;1-5(2)7-6(3)4;/h5-9,17H,1-4H3;5-7H,1-4H3;1H.
What are the key properties of (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride?
(3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride has a molecular weight of 412.04 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxy-5-methylphenyl)-thiophen-2-ylmethanone;N-propan-2-ylpropan-2-amine;hydrochloride is sourced from PubChem (CID 88609592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).