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

C16H17ClN2S — CID 107466030

IUPAC4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CC1Cc2ccccc2S1)c1cc(Cl)ccc1N
InChIInChI=1S/C16H17ClN2S/c1-19(15-9-12(17)6-7-14(15)18)10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13H,8,10,18H2,1H3
InChIKeyQXLSGMUMOBWCGX-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.08
Rot. Bonds3

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

4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine (PubChem CID 107466030) 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-2-ylmethyl)-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine
PubChem CID107466030
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine
SMILESCN(CC1Cc2ccccc2S1)c1cc(Cl)ccc1N
InChIInChI=1S/C16H17ClN2S/c1-19(15-9-12(17)6-7-14(15)18)10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13H,8,10,18H2,1H3
InChIKeyQXLSGMUMOBWCGX-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466174
4-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-N-methylbenzene-1,4-diamine
CID 79222368
N-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 79319960
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methoxy-N-methylaniline
CID 79315602
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-3-amine
CID 79319379
N'-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,N'-dimethylethane-1,2-diamine
CID 79221909
1-[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 79389543
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403994
4-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-fluoroaniline
CID 79222390
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
4-chloro-2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)benzonitrile
CID 79222333

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine (CID 107466030) is 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine is CN(CC1Cc2ccccc2S1)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine?
The InChIKey is QXLSGMUMOBWCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-19(15-9-12(17)6-7-14(15)18)10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13H,8,10,18H2,1H3.
What are the key properties of 4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine?
4-chloro-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-N-methylbenzene-1,2-diamine has a molecular weight of 304.85 g/mol, XLogP of 4.08, 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-2-ylmethyl)-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 107466030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).