2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine

C13H15BrN2S — CID 115126687

IUPAC2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine
SMILESCc1cc(N)c(N(C)c2ccc(Br)s2)cc1C
InChIInChI=1S/C13H15BrN2S/c1-8-6-10(15)11(7-9(8)2)16(3)13-5-4-12(14)17-13/h4-7H,15H2,1-3H3
InChIKeyPHPRYFPVCGTDPF-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.48
Rot. Bonds2

About 2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine

2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine (PubChem CID 115126687) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine
PubChem CID115126687
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine
SMILESCc1cc(N)c(N(C)c2ccc(Br)s2)cc1C
InChIInChI=1S/C13H15BrN2S/c1-8-6-10(15)11(7-9(8)2)16(3)13-5-4-12(14)17-13/h4-7H,15H2,1-3H3
InChIKeyPHPRYFPVCGTDPF-UHFFFAOYSA-N
XLogP4.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.48
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

Cambridge id 5260974
CID 1376925
4-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-N,N-dimethylaniline
CID 89046680
4-(5-bromothiophen-2-yl)-N,N-dimethylaniline
CID 171975347
1-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 54982058
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-(trifluoromethyl)aniline
CID 61567379
1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 61567542
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-(trifluoromethyl)aniline
CID 61568577
1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 61568723
2-N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-2-N-methylbenzene-1,2-diamine
CID 62378519
N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-3-(trifluoromethyl)aniline
CID 63455411
N-[(5-bromothiophen-2-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
CID 63455421
N-[(5-bromothiophen-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
CID 63455583

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine?
The IUPAC name of 2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine (CID 115126687) is 2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine is Cc1cc(N)c(N(C)c2ccc(Br)s2)cc1C.
What is the InChIKey of 2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine?
The InChIKey is PHPRYFPVCGTDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-8-6-10(15)11(7-9(8)2)16(3)13-5-4-12(14)17-13/h4-7H,15H2,1-3H3.
What are the key properties of 2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine?
2-N-(5-bromothiophen-2-yl)-2-N,4,5-trimethylbenzene-1,2-diamine has a molecular weight of 311.25 g/mol, XLogP of 4.48, 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,4,5-trimethylbenzene-1,2-diamine is sourced from PubChem (CID 115126687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).