2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline

C14H17ClN2S — CID 81148615

IUPAC2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
SMILESCNCc1ccc(N(C)Cc2ccsc2)c(Cl)c1
InChIInChI=1S/C14H17ClN2S/c1-16-8-11-3-4-14(13(15)7-11)17(2)9-12-5-6-18-10-12/h3-7,10,16H,8-9H2,1-2H3
InChIKeyHRFPHOVXHDSFOF-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.76
Rot. Bonds5

About 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline

2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline (PubChem CID 81148615) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
PubChem CID81148615
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
SMILESCNCc1ccc(N(C)Cc2ccsc2)c(Cl)c1
InChIInChI=1S/C14H17ClN2S/c1-16-8-11-3-4-14(13(15)7-11)17(2)9-12-5-6-18-10-12/h3-7,10,16H,8-9H2,1-2H3
InChIKeyHRFPHOVXHDSFOF-UHFFFAOYSA-N
XLogP3.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146499
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146500
2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
CID 81149069
2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 43528045
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline
CID 81149545
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 43528450
3-fluoro-N-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 106530794
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81147081
2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 107080241
2-chloro-6-[methyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 60678010

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline (CID 81148615) is 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline is CNCc1ccc(N(C)Cc2ccsc2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is HRFPHOVXHDSFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-16-8-11-3-4-14(13(15)7-11)17(2)9-12-5-6-18-10-12/h3-7,10,16H,8-9H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline?
2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 280.82 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 81148615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).