4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine

C13H15BrN2S — CID 79475851

IUPAC4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
SMILESCN(CCc1cccs1)c1cc(Br)ccc1N
InChIInChI=1S/C13H15BrN2S/c1-16(7-6-11-3-2-8-17-11)13-9-10(14)4-5-12(13)15/h2-5,8-9H,6-7,15H2,1H3
InChIKeyMSXQDAKSQPMNOM-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.77
Rot. Bonds4

About 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine

4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine (PubChem CID 79475851) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
PubChem CID79475851
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
SMILESCN(CCc1cccs1)c1cc(Br)ccc1N
InChIInChI=1S/C13H15BrN2S/c1-16(7-6-11-3-2-8-17-11)13-9-10(14)4-5-12(13)15/h2-5,8-9H,6-7,15H2,1H3
InChIKeyMSXQDAKSQPMNOM-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminoethyl)-5-bromo-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 82968110
4-N,2-dimethyl-4-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79475986
5-bromo-N-methyl-2-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488935
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 82955256
1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79476498
4-bromo-2-N-butyl-2-N-methylbenzene-1,2-diamine
CID 65341463
5-bromo-2-(bromomethyl)-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 107080216
1-N,4-dimethyl-1-N-(2-thiophen-2-ylethyl)benzene-1,3-diamine
CID 79475627
2-N,4-dimethyl-2-N-(2-thiophen-2-ylethyl)pyridine-2,5-diamine
CID 79475919
2-(aminomethyl)-4-bromo-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 114889468
4-bromo-2-N-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 65343114
2-(difluoromethyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79476283

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine (CID 79475851) is 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine is CN(CCc1cccs1)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine?
The InChIKey is MSXQDAKSQPMNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-16(7-6-11-3-2-8-17-11)13-9-10(14)4-5-12(13)15/h2-5,8-9H,6-7,15H2,1H3.
What are the key properties of 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine?
4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine has a molecular weight of 311.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 79475851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).