2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine

C12H13ClN2S — CID 43528045

IUPAC2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
SMILESCN(Cc1ccsc1)c1ccc(N)cc1Cl
InChIInChI=1S/C12H13ClN2S/c1-15(7-9-4-5-16-8-9)12-3-2-10(14)6-11(12)13/h2-6,8H,7,14H2,1H3
InChIKeyUDXWYURYIRVIHS-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.62
Rot. Bonds3

About 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine

2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine (PubChem CID 43528045) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
PubChem CID43528045
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
SMILESCN(Cc1ccsc1)c1ccc(N)cc1Cl
InChIInChI=1S/C12H13ClN2S/c1-15(7-9-4-5-16-8-9)12-3-2-10(14)6-11(12)13/h2-6,8H,7,14H2,1H3
InChIKeyUDXWYURYIRVIHS-UHFFFAOYSA-N
XLogP3.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N,4-dimethyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 62588302
2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 55229461
2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81148615
4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146499
methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate
CID 61306594
4-amino-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43527986
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146500
2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 107080241
1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine
CID 82506047
2-chloro-6-[methyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 60678010
4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]benzaldehyde
CID 114843956
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine (CID 43528045) is 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine is CN(Cc1ccsc1)c1ccc(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine?
The InChIKey is UDXWYURYIRVIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-15(7-9-4-5-16-8-9)12-3-2-10(14)6-11(12)13/h2-6,8H,7,14H2,1H3.
What are the key properties of 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine?
2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine has a molecular weight of 252.77 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 43528045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).