N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine

C12H21BrN2S — CID 81079439

IUPACN'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
SMILESCCC(CN)CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-3-10(7-14)4-5-15(2)8-12-6-11(13)9-16-12/h6,9-10H,3-5,7-8,14H2,1-2H3
InChIKeyDOQRUIFWYDOYMH-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.32
Rot. Bonds7

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

N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine (PubChem CID 81079439) has the molecular formula C12H21BrN2S and a molecular weight of 305.28 g/mol. Its IUPAC name is N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
PubChem CID81079439
Molecular FormulaC12H21BrN2S
Molecular Weight305.28 g/mol
Exact Mass304.06
IUPAC NameN'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
SMILESCCC(CN)CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-3-10(7-14)4-5-15(2)8-12-6-11(13)9-16-12/h6,9-10H,3-5,7-8,14H2,1-2H3
InChIKeyDOQRUIFWYDOYMH-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251744
2-[(4-bromothiophen-2-yl)methyl]butan-1-amine
CID 62503815
1-(4-bromophenyl)-N'-[(4-bromothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 62618426
N'-[(2-bromophenyl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 81080827
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 76910166
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine
CID 62385960
N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 55090281
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62430991
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361
N'-[(4-bromothiophen-2-yl)methyl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 62259572

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine (CID 81079439) is N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine is CCC(CN)CCN(C)Cc1cc(Br)cs1.
What is the InChIKey of N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine?
The InChIKey is DOQRUIFWYDOYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2S/c1-3-10(7-14)4-5-15(2)8-12-6-11(13)9-16-12/h6,9-10H,3-5,7-8,14H2,1-2H3.
What are the key properties of N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine?
N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine has a molecular weight of 305.28 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 81079439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).