1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine

C14H25BrN2S — CID 102839682

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
SMILESCCC(C)CN(CC)C(CN)c1cc(Br)c(C)s1
InChIInChI=1S/C14H25BrN2S/c1-5-10(3)9-17(6-2)13(8-16)14-7-12(15)11(4)18-14/h7,10,13H,5-6,8-9,16H2,1-4H3
InChIKeyZBZCWCCGHBHHGU-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.19
Rot. Bonds7

About 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine

1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine (PubChem CID 102839682) has the molecular formula C14H25BrN2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
PubChem CID102839682
Molecular FormulaC14H25BrN2S
Molecular Weight333.34 g/mol
Exact Mass332.09
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
SMILESCCC(C)CN(CC)C(CN)c1cc(Br)c(C)s1
InChIInChI=1S/C14H25BrN2S/c1-5-10(3)9-17(6-2)13(8-16)14-7-12(15)11(4)18-14/h7,10,13H,5-6,8-9,16H2,1-4H3
InChIKeyZBZCWCCGHBHHGU-UHFFFAOYSA-N
XLogP4.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 102839680
1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
CID 107869560
1-(4-bromo-5-methylthiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
CID 102838940
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 102839988
1-(4-bromo-5-methylthiophen-2-yl)-3-methylpentan-1-amine
CID 102827028
1-(4-bromo-5-methylthiophen-2-yl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 102838866
1-(4-bromo-5-methylthiophen-2-yl)-N-cyclopentyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 102839739
1-(2,5-dimethylphenyl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 79477292
1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine
CID 102838731
1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 102839141
1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838611
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine (CID 102839682) is 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine is CCC(C)CN(CC)C(CN)c1cc(Br)c(C)s1.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine?
The InChIKey is ZBZCWCCGHBHHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2S/c1-5-10(3)9-17(6-2)13(8-16)14-7-12(15)11(4)18-14/h7,10,13H,5-6,8-9,16H2,1-4H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine?
1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine has a molecular weight of 333.34 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 102839682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).