6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol

C12H20BrNOS — CID 115891853

IUPAC6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol
SMILESCCC(O)CCCNC(C)c1sccc1Br
InChIInChI=1S/C12H20BrNOS/c1-3-10(15)5-4-7-14-9(2)12-11(13)6-8-16-12/h6,8-10,14-15H,3-5,7H2,1-2H3
InChIKeyYCGXYSIJFZDVLO-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.71
Rot. Bonds7

About 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol

6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol (PubChem CID 115891853) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol.

Molecular Properties

Compound Name6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol
PubChem CID115891853
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC Name6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol
SMILESCCC(O)CCCNC(C)c1sccc1Br
InChIInChI=1S/C12H20BrNOS/c1-3-10(15)5-4-7-14-9(2)12-11(13)6-8-16-12/h6,8-10,14-15H,3-5,7H2,1-2H3
InChIKeyYCGXYSIJFZDVLO-UHFFFAOYSA-N
XLogP3.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-N',N'-diethylpropane-1,3-diamine
CID 43763214
N-[1-(3-bromothiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 113327100
N-[1-(3-bromothiophen-2-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 115890816
3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 115717854
1-(3-bromothiophen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981561
N-[1-(3-bromothiophen-2-yl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43768298
4-[1-(3-bromothiophen-2-yl)ethylamino]-3-methylbutan-1-ol
CID 66092233
2-[1-(3-bromothiophen-2-yl)ethylamino]butan-1-ol
CID 43771158
6-[1-(5-methylthiophen-2-yl)ethylamino]hexan-3-ol
CID 115891820
1-[1-(3-bromothiophen-2-yl)ethylamino]-2-methylbutan-2-ol
CID 65108419
(1R)-1-(3-bromothiophen-2-yl)propan-1-ol
CID 82758861
N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine
CID 115891113

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol?
The IUPAC name of 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol (CID 115891853) is 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol.
What is the SMILES notation for 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol?
The canonical SMILES for 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol is CCC(O)CCCNC(C)c1sccc1Br.
What is the InChIKey of 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol?
The InChIKey is YCGXYSIJFZDVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-3-10(15)5-4-7-14-9(2)12-11(13)6-8-16-12/h6,8-10,14-15H,3-5,7H2,1-2H3.
What are the key properties of 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol?
6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol has a molecular weight of 306.27 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-bromothiophen-2-yl)ethylamino]hexan-3-ol is sourced from PubChem (CID 115891853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).