4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine

C11H11BrN2S — CID 115125354

IUPAC4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine
SMILESCN(c1cccs1)c1ccc(Br)cc1N
InChIInChI=1S/C11H11BrN2S/c1-14(11-3-2-6-15-11)10-5-4-8(12)7-9(10)13/h2-7H,13H2,1H3
InChIKeyDHHWNZOKTLOOBU-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.86
Rot. Bonds2

About 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine

4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine (PubChem CID 115125354) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine
PubChem CID115125354
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine
SMILESCN(c1cccs1)c1ccc(Br)cc1N
InChIInChI=1S/C11H11BrN2S/c1-14(11-3-2-6-15-11)10-5-4-8(12)7-9(10)13/h2-7H,13H2,1H3
InChIKeyDHHWNZOKTLOOBU-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 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine (CID 115125354) is 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine is CN(c1cccs1)c1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine?
The InChIKey is DHHWNZOKTLOOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c1-14(11-3-2-6-15-11)10-5-4-8(12)7-9(10)13/h2-7H,13H2,1H3.
What are the key properties of 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine?
4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-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 4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 115125354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).