2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline

C12H11Cl2NS — CID 29033859

IUPAC2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1cccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2NS/c1-8-5-6-16-11(8)7-15-10-4-2-3-9(13)12(10)14/h2-6,15H,7H2,1H3
InChIKeyZETBIYFGFSRTRL-UHFFFAOYSA-N
MW272.20 g/mol
LogP4.98
Rot. Bonds3

About 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline

2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline (PubChem CID 29033859) has the molecular formula C12H11Cl2NS and a molecular weight of 272.20 g/mol. Its IUPAC name is 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline
PubChem CID29033859
Molecular FormulaC12H11Cl2NS
Molecular Weight272.20 g/mol
Exact Mass271.00
IUPAC Name2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1cccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2NS/c1-8-5-6-16-11(8)7-15-10-4-2-3-9(13)12(10)14/h2-6,15H,7H2,1H3
InChIKeyZETBIYFGFSRTRL-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 115749452
2-chloro-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)aniline
CID 28950688
N-[2-[(2-chloro-6-methylanilino)methyl]thiophen-3-yl]acetamide
CID 66384810
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
N-[(3-methylthiophen-2-yl)methyl]-2-piperidin-1-ylaniline
CID 30052168
6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685815
N-[2-[[3-chloro-2-(dimethylamino)anilino]methyl]thiophen-3-yl]acetamide
CID 66386165
N-[(3-methylthiophen-2-yl)methyl]-1H-indazol-4-amine
CID 54865666
2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 43682106
N-(2,3-dichlorophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 55364809
3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 104834730
1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115380101

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline (CID 29033859) is 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline is Cc1ccsc1CNc1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The InChIKey is ZETBIYFGFSRTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NS/c1-8-5-6-16-11(8)7-15-10-4-2-3-9(13)12(10)14/h2-6,15H,7H2,1H3.
What are the key properties of 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline?
2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline has a molecular weight of 272.20 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 29033859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).