2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

C17H29ClN2S — CID 115986284

IUPAC2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1cccc(Cl)c1CNC(C)(C)C
InChIInChI=1S/C17H29ClN2S/c1-7-13(12-21-6)20(5)16-10-8-9-15(18)14(16)11-19-17(2,3)4/h8-10,13,19H,7,11-12H2,1-6H3
InChIKeyLMXDDGFDXXBNTH-UHFFFAOYSA-N
MW328.95 g/mol
LogP4.81
Rot. Bonds7

About 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 115986284) has the molecular formula C17H29ClN2S and a molecular weight of 328.95 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID115986284
Molecular FormulaC17H29ClN2S
Molecular Weight328.95 g/mol
Exact Mass328.17
IUPAC Name2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1cccc(Cl)c1CNC(C)(C)C
InChIInChI=1S/C17H29ClN2S/c1-7-13(12-21-6)20(5)16-10-8-9-15(18)14(16)11-19-17(2,3)4/h8-10,13,19H,7,11-12H2,1-6H3
InChIKeyLMXDDGFDXXBNTH-UHFFFAOYSA-N
XLogP4.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 104834825
3-chloro-N-methyl-2-(methylaminomethyl)-N-pentan-3-ylaniline
CID 43571403
2-[(tert-butylamino)methyl]-3-chloro-N-cyclopentyl-N-methylaniline
CID 63552442
N'-[2-[(tert-butylamino)methyl]-3-chlorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63698868
2-[2-[(tert-butylamino)methyl]-3-chloro-N-methylanilino]-N,N-dimethylacetamide
CID 63060390
2-[(tert-butylamino)methyl]-3-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline
CID 63551010
2-[(1S)-1-aminopropyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103959110
2-[2-[(tert-butylamino)methyl]-3-chloro-N-propan-2-ylanilino]acetamide
CID 63072064
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660567
6-[(tert-butylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyrazin-2-amine
CID 115987694
3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde
CID 112661331
(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]propan-1-ol
CID 113359068

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 115986284) is 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(CSC)N(C)c1cccc(Cl)c1CNC(C)(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is LMXDDGFDXXBNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2S/c1-7-13(12-21-6)20(5)16-10-8-9-15(18)14(16)11-19-17(2,3)4/h8-10,13,19H,7,11-12H2,1-6H3.
What are the key properties of 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 328.95 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 115986284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).