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

C16H19BrN2S — CID 63450278

IUPAC4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NC1CCCc2sccc21
InChIInChI=1S/C16H19BrN2S/c1-19(2)15-7-6-11(17)10-14(15)18-13-4-3-5-16-12(13)8-9-20-16/h6-10,13,18H,3-5H2,1-2H3
InChIKeyJHCYLCAQWCUXCJ-UHFFFAOYSA-N
MW351.31 g/mol
LogP5.07
Rot. Bonds3

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

4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine (PubChem CID 63450278) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
PubChem CID63450278
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NC1CCCc2sccc21
InChIInChI=1S/C16H19BrN2S/c1-19(2)15-7-6-11(17)10-14(15)18-13-4-3-5-16-12(13)8-9-20-16/h6-10,13,18H,3-5H2,1-2H3
InChIKeyJHCYLCAQWCUXCJ-UHFFFAOYSA-N
XLogP5.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine (CID 63450278) is 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine is CN(C)c1ccc(Br)cc1NC1CCCc2sccc21.
What is the InChIKey of 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine?
The InChIKey is JHCYLCAQWCUXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-19(2)15-7-6-11(17)10-14(15)18-13-4-3-5-16-12(13)8-9-20-16/h6-10,13,18H,3-5H2,1-2H3.
What are the key properties of 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine?
4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine has a molecular weight of 351.31 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 63450278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).