3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine

C11H11BrN2S — CID 117040915

IUPAC3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine
SMILESCN(c1cccc(N)c1)c1cc(Br)cs1
InChIInChI=1S/C11H11BrN2S/c1-14(11-5-8(12)7-15-11)10-4-2-3-9(13)6-10/h2-7H,13H2,1H3
InChIKeyLPNDIFKJROXFBT-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.86
Rot. Bonds2

About 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine

3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine (PubChem CID 117040915) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine
PubChem CID117040915
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine
SMILESCN(c1cccc(N)c1)c1cc(Br)cs1
InChIInChI=1S/C11H11BrN2S/c1-14(11-5-8(12)7-15-11)10-4-2-3-9(13)6-10/h2-7H,13H2,1H3
InChIKeyLPNDIFKJROXFBT-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine (CID 117040915) is 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine is CN(c1cccc(N)c1)c1cc(Br)cs1.
What is the InChIKey of 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine?
The InChIKey is LPNDIFKJROXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c1-14(11-5-8(12)7-15-11)10-4-2-3-9(13)6-10/h2-7H,13H2,1H3.
What are the key properties of 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine?
3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine has a molecular weight of 283.19 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 117040915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).