N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine

C12H21BrN2S — CID 115251744

IUPACN'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
SMILESCCC(CN)CN(C)CCc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-3-10(7-14)8-15(2)5-4-12-6-11(13)9-16-12/h6,9-10H,3-5,7-8,14H2,1-2H3
InChIKeyYWPSXJPNFRUASO-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.97
Rot. Bonds7

About N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine

N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine (PubChem CID 115251744) has the molecular formula C12H21BrN2S and a molecular weight of 305.28 g/mol. Its IUPAC name is N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
PubChem CID115251744
Molecular FormulaC12H21BrN2S
Molecular Weight305.28 g/mol
Exact Mass304.06
IUPAC NameN'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
SMILESCCC(CN)CN(C)CCc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-3-10(7-14)8-15(2)5-4-12-6-11(13)9-16-12/h6,9-10H,3-5,7-8,14H2,1-2H3
InChIKeyYWPSXJPNFRUASO-UHFFFAOYSA-N
XLogP2.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 81079439
2-[(4-bromothiophen-2-yl)methyl]butan-1-amine
CID 62503815
1-N-[2-(4-bromothiophen-2-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136279
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
N'-[2-(3,4-dimethylphenyl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251716
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023
2-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-N-methylpropanamide
CID 115152569
3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile
CID 115234328
4-(4-bromothiophen-2-yl)-2,3-dimethylbutan-1-amine
CID 81009780
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine
CID 62385960
4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-ol
CID 115239944
2-(4-bromothiophen-2-yl)-N-methyl-N-(piperidin-4-ylmethyl)ethanamine
CID 115210042

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine (CID 115251744) is N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine is CCC(CN)CN(C)CCc1cc(Br)cs1.
What is the InChIKey of N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine?
The InChIKey is YWPSXJPNFRUASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2S/c1-3-10(7-14)8-15(2)5-4-12-6-11(13)9-16-12/h6,9-10H,3-5,7-8,14H2,1-2H3.
What are the key properties of N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine?
N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine has a molecular weight of 305.28 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 115251744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).