4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine

C16H17ClN2S — CID 107466174

IUPAC4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CC1CSc2ccccc21)c1cc(Cl)ccc1N
InChIInChI=1S/C16H17ClN2S/c1-19(15-8-12(17)6-7-14(15)18)9-11-10-20-16-5-3-2-4-13(11)16/h2-8,11H,9-10,18H2,1H3
InChIKeyLGHOLLKRPCKFOX-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.25
Rot. Bonds3

About 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine

4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine (PubChem CID 107466174) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine
PubChem CID107466174
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CC1CSc2ccccc21)c1cc(Cl)ccc1N
InChIInChI=1S/C16H17ClN2S/c1-19(15-8-12(17)6-7-14(15)18)9-11-10-20-16-5-3-2-4-13(11)16/h2-8,11H,9-10,18H2,1H3
InChIKeyLGHOLLKRPCKFOX-UHFFFAOYSA-N
XLogP4.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-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

Related Compounds

4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466030
2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate
CID 79215402
2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 79220802
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,3-dimethylaniline
CID 79315891
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
CID 79226851
N-[(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-N-methylacetamide
CID 163874573
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline
CID 79315604
3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79404243
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
4-chloro-2-N-methyl-2-N-(3-phenylpropyl)benzene-1,2-diamine
CID 115468658
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methyloxan-4-amine
CID 79320051
4-chloro-2-N-[(2,6-difluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466040

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine (CID 107466174) is 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine is CN(CC1CSc2ccccc21)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine?
The InChIKey is LGHOLLKRPCKFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-19(15-8-12(17)6-7-14(15)18)9-11-10-20-16-5-3-2-4-13(11)16/h2-8,11H,9-10,18H2,1H3.
What are the key properties of 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine?
4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine has a molecular weight of 304.85 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 107466174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).