2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine

C12H13BrN2S — CID 115126002

IUPAC2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine
SMILESCc1cccc(N)c1N(C)c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2S/c1-8-4-3-5-9(14)12(8)15(2)11-7-6-10(13)16-11/h3-7H,14H2,1-2H3
InChIKeyLLAQCEXGXPMXIA-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.17
Rot. Bonds2

About 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine

2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine (PubChem CID 115126002) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine
PubChem CID115126002
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine
SMILESCc1cccc(N)c1N(C)c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2S/c1-8-4-3-5-9(14)12(8)15(2)11-7-6-10(13)16-11/h3-7H,14H2,1-2H3
InChIKeyLLAQCEXGXPMXIA-UHFFFAOYSA-N
XLogP4.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 54.17
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-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine
CID 115126687
2-N-(4-fluorophenyl)-2-N,3-dimethylbenzene-1,2-diamine
CID 115550393
2-N-(3,4-difluorophenyl)-2-N,3-dimethylbenzene-1,2-diamine
CID 115126009
2-N-ethyl-2-N,3-dimethylbenzene-1,2-diamine
CID 115550058
2-N-[(2-bromophenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 113333707
2-N,3-dimethyl-2-N-(2-methyl-5-propan-2-ylphenyl)benzene-1,2-diamine
CID 115126020
2-N-(3H-benzimidazol-5-yl)-2-N,3-dimethylbenzene-1,2-diamine
CID 115126028
2,3-dimethylaniline;N,N-dimethylmethanamine
CID 69304768
3-methyl-2-N,2-N-dipropylbenzene-1,2-diamine
CID 115549884
2-N-(3,4-dihydro-2H-chromen-6-yl)-2-N,3-dimethylbenzene-1,2-diamine
CID 115126021
N,N-dimethylmethanamine;2-methylaniline
CID 174412120
[(5-bromothiophen-2-yl)-methylamino]methanol
CID 115228803

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine?
The IUPAC name of 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine (CID 115126002) is 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine is Cc1cccc(N)c1N(C)c1ccc(Br)s1.
What is the InChIKey of 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine?
The InChIKey is LLAQCEXGXPMXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-8-4-3-5-9(14)12(8)15(2)11-7-6-10(13)16-11/h3-7H,14H2,1-2H3.
What are the key properties of 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine?
2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine has a molecular weight of 297.22 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-bromothiophen-2-yl)-2-N,3-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 115126002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).