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

C13H15ClN2S — CID 115126942

IUPAC3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1ccsc1CCNc1c(N)cccc1Cl
InChIInChI=1S/C13H15ClN2S/c1-9-6-8-17-12(9)5-7-16-13-10(14)3-2-4-11(13)15/h2-4,6,8,16H,5,7,15H2,1H3
InChIKeyOULWVWLCRXMUAY-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.95
Rot. Bonds4

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

3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 115126942) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
PubChem CID115126942
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1ccsc1CCNc1c(N)cccc1Cl
InChIInChI=1S/C13H15ClN2S/c1-9-6-8-17-12(9)5-7-16-13-10(14)3-2-4-11(13)15/h2-4,6,8,16H,5,7,15H2,1H3
InChIKeyOULWVWLCRXMUAY-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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

4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 115125536
4-methyl-2-N-[2-(3-methylthiophen-2-yl)ethyl]pyridine-2,5-diamine
CID 115147485
4-(2-amino-6-chloroanilino)butan-2-ol
CID 64927863
3-chloro-2-N-[2-(3-fluorophenyl)ethyl]benzene-1,2-diamine
CID 43566180
2-chloro-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline
CID 28950688
2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 29033859
3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281278
3-chloro-2-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 29066258
2,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 115749452
3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
CID 114465166
N-[2-[(2-chloro-6-methylanilino)methyl]thiophen-3-yl]acetamide
CID 66384810
tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine (CID 115126942) is 3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine is Cc1ccsc1CCNc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is OULWVWLCRXMUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-9-6-8-17-12(9)5-7-16-13-10(14)3-2-4-11(13)15/h2-4,6,8,16H,5,7,15H2,1H3.
What are the key properties of 3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 266.80 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115126942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).