4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline

C17H23ClN2S — CID 81146499

IUPAC4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCN(Cc1ccsc1)c1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C17H23ClN2S/c1-17(2,3)19-10-13-5-6-16(15(18)9-13)20(4)11-14-7-8-21-12-14/h5-9,12,19H,10-11H2,1-4H3
InChIKeyGCVWMGMHHWGSMJ-UHFFFAOYSA-N
MW322.91 g/mol
LogP4.93
Rot. Bonds5

About 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline

4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline (PubChem CID 81146499) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
PubChem CID81146499
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC Name4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCN(Cc1ccsc1)c1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C17H23ClN2S/c1-17(2,3)19-10-13-5-6-16(15(18)9-13)20(4)11-14-7-8-21-12-14/h5-9,12,19H,10-11H2,1-4H3
InChIKeyGCVWMGMHHWGSMJ-UHFFFAOYSA-N
XLogP4.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.91
LogP ≤ 54.93
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

2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81148615
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146500
2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 43528045
2-methyl-N-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 62422105
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81143688
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 43528450
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81147081
2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
CID 81149069
2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 107080241
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline (CID 81146499) is 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline is CN(Cc1ccsc1)c1ccc(CNC(C)(C)C)cc1Cl.
What is the InChIKey of 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is GCVWMGMHHWGSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-17(2,3)19-10-13-5-6-16(15(18)9-13)20(4)11-14-7-8-21-12-14/h5-9,12,19H,10-11H2,1-4H3.
What are the key properties of 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline?
4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 322.91 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 81146499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).