1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine

C12H21ClN2S — CID 115714106

IUPAC1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine
SMILESCCC(CNC(C)c1ccc(Cl)s1)N(C)C
InChIInChI=1S/C12H21ClN2S/c1-5-10(15(3)4)8-14-9(2)11-6-7-12(13)16-11/h6-7,9-10,14H,5,8H2,1-4H3
InChIKeyWXTDIZKRWICPAL-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.39
Rot. Bonds6

About 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine

1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine (PubChem CID 115714106) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine
PubChem CID115714106
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC Name1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine
SMILESCCC(CNC(C)c1ccc(Cl)s1)N(C)C
InChIInChI=1S/C12H21ClN2S/c1-5-10(15(3)4)8-14-9(2)11-6-7-12(13)16-11/h6-7,9-10,14H,5,8H2,1-4H3
InChIKeyWXTDIZKRWICPAL-UHFFFAOYSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-ethylpentan-2-ol
CID 103783012
2-N,2-N-dimethyl-1-N-(1-thiophen-2-ylethyl)butane-1,2-diamine
CID 115714105
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83141725
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43439067
N-[1-(5-chlorothiophen-2-yl)ethyl]but-2-yn-1-amine
CID 62309744
1-(5-chlorothiophen-2-yl)-N-(2-fluoroethyl)ethanamine
CID 80696138
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanol
CID 43439192
N'-[1-(5-chlorothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 60887972
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
1-(5-chlorothiophen-2-yl)-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 116905875
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylpentan-3-amine
CID 43782969
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 61469472

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine?
The IUPAC name of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine (CID 115714106) is 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine is CCC(CNC(C)c1ccc(Cl)s1)N(C)C.
What is the InChIKey of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine?
The InChIKey is WXTDIZKRWICPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-5-10(15(3)4)8-14-9(2)11-6-7-12(13)16-11/h6-7,9-10,14H,5,8H2,1-4H3.
What are the key properties of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine?
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine has a molecular weight of 260.83 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-N,2-N-dimethylbutane-1,2-diamine is sourced from PubChem (CID 115714106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).