3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol

C12H20BrNOS — CID 107167370

IUPAC3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNC(C)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNOS/c1-4-12(15,5-2)8-14-9(3)11-6-10(13)7-16-11/h6-7,9,14-15H,4-5,8H2,1-3H3
InChIKeyRPWJHYSVSNJWDL-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.71
Rot. Bonds6

About 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol

3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol (PubChem CID 107167370) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol
PubChem CID107167370
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC Name3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNC(C)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNOS/c1-4-12(15,5-2)8-14-9(3)11-6-10(13)7-16-11/h6-7,9,14-15H,4-5,8H2,1-3H3
InChIKeyRPWJHYSVSNJWDL-UHFFFAOYSA-N
XLogP3.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-2-ol
CID 107167432
3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol
CID 65105459
1-[1-(4-bromothiophen-2-yl)ethylamino]-4-methoxy-2-methylbutan-2-ol
CID 107167459
N-[1-(4-bromothiophen-2-yl)ethyl]-2,2-dimethylheptan-1-amine
CID 107354449
3-[[1-(1,3-thiazol-5-yl)ethylamino]methyl]pentan-3-ol
CID 115714735
3-[1-(4-bromothiophen-2-yl)ethylamino]-2-methylpropan-1-ol
CID 107167314
3-[[1-(5-chlorothiophen-3-yl)ethylamino]methyl]pentan-3-ol
CID 102976523
1-(4-bromothiophen-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107167279
1-(4-bromothiophen-2-yl)-N-(2-methylsulfonylethyl)ethanamine
CID 107167355
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
(2S)-2-[[(1R)-1-(4-bromothiophen-2-yl)ethyl]amino]propan-1-ol
CID 124626932
3-[[1-(3,5-dimethylphenyl)ethylamino]methyl]pentan-3-ol
CID 81333592

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol?
The IUPAC name of 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol (CID 107167370) is 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol is CCC(O)(CC)CNC(C)c1cc(Br)cs1.
What is the InChIKey of 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol?
The InChIKey is RPWJHYSVSNJWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-4-12(15,5-2)8-14-9(3)11-6-10(13)7-16-11/h6-7,9,14-15H,4-5,8H2,1-3H3.
What are the key properties of 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol?
3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol has a molecular weight of 306.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromothiophen-2-yl)ethylamino]methyl]pentan-3-ol is sourced from PubChem (CID 107167370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).