1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol

C12H20BrNO2S — CID 107167459

IUPAC1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNC(C)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNO2S/c1-9(11-6-10(13)7-17-11)14-8-12(2,15)4-5-16-3/h6-7,9,14-15H,4-5,8H2,1-3H3
InChIKeyJTVYLOODHHWLET-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.95
Rot. Bonds7

About 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol

1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 107167459) has the molecular formula C12H20BrNO2S and a molecular weight of 322.27 g/mol. Its IUPAC name is 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
PubChem CID107167459
Molecular FormulaC12H20BrNO2S
Molecular Weight322.27 g/mol
Exact Mass321.04
IUPAC Name1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNC(C)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNO2S/c1-9(11-6-10(13)7-17-11)14-8-12(2,15)4-5-16-3/h6-7,9,14-15H,4-5,8H2,1-3H3
InChIKeyJTVYLOODHHWLET-UHFFFAOYSA-N
XLogP2.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-2-ol
CID 107167432
1-[1-(5-chlorothiophen-3-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 102976607
3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol
CID 107167370
1-[1-(3,5-dimethylphenyl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 103784156
1-[1-(3,5-difluorophenyl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 103784250
1-[1-(3-bromo-4-fluorophenyl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 103784174
1-(4-bromothiophen-2-yl)-4-methoxy-2-methylbutan-2-ol
CID 65146600
N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine
CID 107354449
4-methoxy-1-[1-(4-methoxyphenyl)ethylamino]-2-methylbutan-2-ol
CID 103784299
1-(dithiophen-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
CID 106249456
1-[1-(2,6-difluorophenyl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 103784261
2-[1-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]ethyl]-5-methylphenol
CID 104582510

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol (CID 107167459) is 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNC(C)c1cc(Br)cs1.
What is the InChIKey of 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is JTVYLOODHHWLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2S/c1-9(11-6-10(13)7-17-11)14-8-12(2,15)4-5-16-3/h6-7,9,14-15H,4-5,8H2,1-3H3.
What are the key properties of 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol?
1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 322.27 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 107167459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).