3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine

C13H15ClN2S — CID 104834730

IUPAC3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine
SMILESCCc1ccsc1CNc1cccc(Cl)c1N
InChIInChI=1S/C13H15ClN2S/c1-2-9-6-7-17-12(9)8-16-11-5-3-4-10(14)13(11)15/h3-7,16H,2,8,15H2,1H3
InChIKeyNUMUNVARWJFEFB-UHFFFAOYSA-N
MW266.80 g/mol
LogP4.16
Rot. Bonds4

About 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine

3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine (PubChem CID 104834730) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine
PubChem CID104834730
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine
SMILESCCc1ccsc1CNc1cccc(Cl)c1N
InChIInChI=1S/C13H15ClN2S/c1-2-9-6-7-17-12(9)8-16-11-5-3-4-10(14)13(11)15/h3-7,16H,2,8,15H2,1H3
InChIKeyNUMUNVARWJFEFB-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
CID 104836032
1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 113325349
2,6-dichloro-4-[[(3-ethylthiophen-2-yl)methylamino]methyl]aniline
CID 82841766
2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 29033859
2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
CID 114043903
1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine
CID 104834597
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 104834390
2-N-[(3-ethylthiophen-2-yl)methyl]pyrazine-2,5-diamine
CID 80652752
4-N-[(3-ethylthiophen-2-yl)methyl]quinoline-4,7-diamine
CID 103001503
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine (CID 104834730) is 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine is CCc1ccsc1CNc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is NUMUNVARWJFEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-2-9-6-7-17-12(9)8-16-11-5-3-4-10(14)13(11)15/h3-7,16H,2,8,15H2,1H3.
What are the key properties of 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine?
3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 266.80 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 104834730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).