3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine

C13H16BrN3S — CID 43784239

IUPAC3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine
SMILESCC(Nc1cccnc1N(C)C)c1sccc1Br
InChIInChI=1S/C13H16BrN3S/c1-9(12-10(14)6-8-18-12)16-11-5-4-7-15-13(11)17(2)3/h4-9,16H,1-3H3
InChIKeyHDAXBOHOMQJNQG-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.14
Rot. Bonds4

About 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine

3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine (PubChem CID 43784239) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine
PubChem CID43784239
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine
SMILESCC(Nc1cccnc1N(C)C)c1sccc1Br
InChIInChI=1S/C13H16BrN3S/c1-9(12-10(14)6-8-18-12)16-11-5-4-7-15-13(11)17(2)3/h4-9,16H,1-3H3
InChIKeyHDAXBOHOMQJNQG-UHFFFAOYSA-N
XLogP4.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N,2-N-dimethyl-3-N-(1-thiophen-2-ylethyl)pyridine-2,3-diamine
CID 43707843
2-N,2-N-dimethyl-3-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyridine-2,3-diamine
CID 43707985
N-[1-(3-bromothiophen-2-yl)ethyl]-2-propan-2-yloxyaniline
CID 43789755
2-N,2-N-dimethyl-3-N-[1-(5-methylfuran-2-yl)ethyl]pyridine-2,3-diamine
CID 43707902
3-N-(1,1-difluoropropan-2-yl)-2-N,2-N-dimethylpyridine-2,3-diamine
CID 102868575
3-N-[1-(2-methoxyphenyl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine
CID 43707770
2-N,2-N-dimethyl-3-N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-2,3-diamine
CID 43707765
N-[1-(3-bromothiophen-2-yl)ethyl]-1-methylpyrazol-3-amine
CID 60808180
3-N-[1-(2,4-dimethylphenyl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine
CID 43707870
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
CID 43758862
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
CID 107609332
2-[1-[[2-(dimethylamino)-3-pyridinyl]amino]ethyl]-4-methylphenol
CID 43707996

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine?
The IUPAC name of 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine (CID 43784239) is 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine.
What is the SMILES notation for 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine?
The canonical SMILES for 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine is CC(Nc1cccnc1N(C)C)c1sccc1Br.
What is the InChIKey of 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine?
The InChIKey is HDAXBOHOMQJNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-9(12-10(14)6-8-18-12)16-11-5-4-7-15-13(11)17(2)3/h4-9,16H,1-3H3.
What are the key properties of 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine?
3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine has a molecular weight of 326.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(3-bromothiophen-2-yl)ethyl]-2-N,2-N-dimethylpyridine-2,3-diamine is sourced from PubChem (CID 43784239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).