2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline

C12H12Cl2N2S — CID 82841230

IUPAC2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline
SMILESNc1c(Cl)cc(CNCc2ccsc2)cc1Cl
InChIInChI=1S/C12H12Cl2N2S/c13-10-3-9(4-11(14)12(10)15)6-16-5-8-1-2-17-7-8/h1-4,7,16H,5-6,15H2
InChIKeyLEFXJVOAQRFVCW-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.93
Rot. Bonds4

About 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline

2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline (PubChem CID 82841230) has the molecular formula C12H12Cl2N2S and a molecular weight of 287.21 g/mol. Its IUPAC name is 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline
PubChem CID82841230
Molecular FormulaC12H12Cl2N2S
Molecular Weight287.21 g/mol
Exact Mass286.01
IUPAC Name2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline
SMILESNc1c(Cl)cc(CNCc2ccsc2)cc1Cl
InChIInChI=1S/C12H12Cl2N2S/c13-10-3-9(4-11(14)12(10)15)6-16-5-8-1-2-17-7-8/h1-4,7,16H,5-6,15H2
InChIKeyLEFXJVOAQRFVCW-UHFFFAOYSA-N
XLogP3.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.93
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-[(benzylamino)methyl]-2,6-dichloroaniline
CID 82833040
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine
CID 78922167
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2,6-dichloroaniline
CID 82840620
2,5-dichloro-N-(thiophen-3-ylmethyl)aniline
CID 29267007
1-(4-propan-2-ylphenyl)-N-(thiophen-3-ylmethyl)methanamine
CID 60976741
1-[(thiophen-3-ylmethylamino)methyl]cyclopropan-1-amine
CID 65460029
2-[(thiophen-3-ylmethylamino)methyl]quinolin-4-amine
CID 115485883
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 60776937
1-(1-methylpyrrol-3-yl)-N-(thiophen-3-ylmethyl)methanamine
CID 66399003
1-thiophen-3-yl-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 63001646
4-bromo-2,6-dichloro-N-(thiophen-3-ylmethyl)aniline
CID 28993157
1-(4-tert-butylphenyl)-N-(thiophen-3-ylmethyl)methanamine
CID 55027547

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline?
The IUPAC name of 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline (CID 82841230) is 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline?
The canonical SMILES for 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline is Nc1c(Cl)cc(CNCc2ccsc2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline?
The InChIKey is LEFXJVOAQRFVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2S/c13-10-3-9(4-11(14)12(10)15)6-16-5-8-1-2-17-7-8/h1-4,7,16H,5-6,15H2.
What are the key properties of 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline?
2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline has a molecular weight of 287.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(thiophen-3-ylmethylamino)methyl]aniline is sourced from PubChem (CID 82841230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).