3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine

C14H17ClN2S — CID 54965062

IUPAC3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
SMILESCc1cc(C(C)Nc2c(N)cccc2Cl)c(C)s1
InChIInChI=1S/C14H17ClN2S/c1-8-7-11(10(3)18-8)9(2)17-14-12(15)5-4-6-13(14)16/h4-7,9,17H,16H2,1-3H3
InChIKeyREFWTBMZCIIABO-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.77
Rot. Bonds3

About 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine

3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 54965062) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
PubChem CID54965062
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
SMILESCc1cc(C(C)Nc2c(N)cccc2Cl)c(C)s1
InChIInChI=1S/C14H17ClN2S/c1-8-7-11(10(3)18-8)9(2)17-14-12(15)5-4-6-13(14)16/h4-7,9,17H,16H2,1-3H3
InChIKeyREFWTBMZCIIABO-UHFFFAOYSA-N
XLogP4.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.77
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

2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333720
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
CID 63541187
5-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103552842
4-bromo-2,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43126565
4-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 54965014
2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 62497175
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methylpyridin-3-amine
CID 65484697
3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
CID 43524029
3,5-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43101504
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]aniline
CID 66418816
4-bromo-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 65343083

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine (CID 54965062) is 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine is Cc1cc(C(C)Nc2c(N)cccc2Cl)c(C)s1.
What is the InChIKey of 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is REFWTBMZCIIABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-8-7-11(10(3)18-8)9(2)17-14-12(15)5-4-6-13(14)16/h4-7,9,17H,16H2,1-3H3.
What are the key properties of 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine?
3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 280.82 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 54965062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).