2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine

C16H18BrClN2S — CID 82012374

IUPAC2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Cl)cc1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C16H18BrClN2S/c1-20(2)14-7-6-10(18)8-13(14)19-12-4-3-5-15-11(12)9-16(17)21-15/h6-9,12,19H,3-5H2,1-2H3
InChIKeyYIUNWGPBZLVIGO-UHFFFAOYSA-N
MW385.76 g/mol
LogP5.72
Rot. Bonds3

About 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine

2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 82012374) has the molecular formula C16H18BrClN2S and a molecular weight of 385.76 g/mol. Its IUPAC name is 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID82012374
Molecular FormulaC16H18BrClN2S
Molecular Weight385.76 g/mol
Exact Mass384.01
IUPAC Name2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Cl)cc1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C16H18BrClN2S/c1-20(2)14-7-6-10(18)8-13(14)19-12-4-3-5-15-11(12)9-16(17)21-15/h6-9,12,19H,3-5H2,1-2H3
InChIKeyYIUNWGPBZLVIGO-UHFFFAOYSA-N
XLogP5.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine (CID 82012374) is 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine is CN(C)c1ccc(Cl)cc1NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is YIUNWGPBZLVIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2S/c1-20(2)14-7-6-10(18)8-13(14)19-12-4-3-5-15-11(12)9-16(17)21-15/h6-9,12,19H,3-5H2,1-2H3.
What are the key properties of 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 385.76 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 82012374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).