1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride

C20H30ClNO3S — CID 138959124

IUPAC1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
SMILESCOc1ccc(OCC(O)CNC(C)c2cccs2)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C20H29NO3S.ClH/c1-14(19-7-6-10-25-19)21-12-15(22)13-24-18-9-8-16(23-5)11-17(18)20(2,3)4;/h6-11,14-15,21-22H,12-13H2,1-5H3;1H
InChIKeyURQQGLDEJNMBTA-UHFFFAOYSA-N
MW399.98 g/mol
LogP4.57
Rot. Bonds8

About 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride

1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride (PubChem CID 138959124) has the molecular formula C20H30ClNO3S and a molecular weight of 399.98 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
PubChem CID138959124
Molecular FormulaC20H30ClNO3S
Molecular Weight399.98 g/mol
Exact Mass399.16
IUPAC Name1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
SMILESCOc1ccc(OCC(O)CNC(C)c2cccs2)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C20H29NO3S.ClH/c1-14(19-7-6-10-25-19)21-12-15(22)13-24-18-9-8-16(23-5)11-17(18)20(2,3)4;/h6-11,14-15,21-22H,12-13H2,1-5H3;1H
InChIKeyURQQGLDEJNMBTA-UHFFFAOYSA-N
XLogP4.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.98
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride with MolForge

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Related Compounds

1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol
CID 138961003
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 41135244
1-(2-fluorophenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959134
1-(2-tert-butyl-4-methoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 43090696
1-(4-propan-2-ylphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959117
1-(2-methylphenoxy)-3-[[(1S)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 81408747
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
1-(2,6-dimethoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol
CID 138959128
1-(4-chloro-2-methylphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959137
1-(2-tert-butyl-4-methoxyphenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
CID 42909782
2-[[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 39915376

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride (CID 138959124) is 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride is COc1ccc(OCC(O)CNC(C)c2cccs2)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride?
The InChIKey is URQQGLDEJNMBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S.ClH/c1-14(19-7-6-10-25-19)21-12-15(22)13-24-18-9-8-16(23-5)11-17(18)20(2,3)4;/h6-11,14-15,21-22H,12-13H2,1-5H3;1H.
What are the key properties of 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride?
1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride has a molecular weight of 399.98 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 138959124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).