4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

C13H21ClN2S — CID 112657239

IUPAC4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1ccc(CN)cc1Cl
InChIInChI=1S/C13H21ClN2S/c1-4-11(9-17-3)16(2)13-6-5-10(8-15)7-12(13)14/h5-7,11H,4,8-9,15H2,1-3H3
InChIKeyIUUHJMJQIBAWPX-UHFFFAOYSA-N
MW272.85 g/mol
LogP3.38
Rot. Bonds6

About 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 112657239) has the molecular formula C13H21ClN2S and a molecular weight of 272.85 g/mol. Its IUPAC name is 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID112657239
Molecular FormulaC13H21ClN2S
Molecular Weight272.85 g/mol
Exact Mass272.11
IUPAC Name4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1ccc(CN)cc1Cl
InChIInChI=1S/C13H21ClN2S/c1-4-11(9-17-3)16(2)13-6-5-10(8-15)7-12(13)14/h5-7,11H,4,8-9,15H2,1-3H3
InChIKeyIUUHJMJQIBAWPX-UHFFFAOYSA-N
XLogP3.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde
CID 112661331
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660567
3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 104834825
4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107084998
4-(aminomethyl)-2-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
CID 63087520
4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657232
2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112661035
4-(aminomethyl)-6-ethyl-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
CID 113381450
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112662347
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
4-(aminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 112662366
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112656900

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 112657239) is 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(CSC)N(C)c1ccc(CN)cc1Cl.
What is the InChIKey of 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is IUUHJMJQIBAWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-4-11(9-17-3)16(2)13-6-5-10(8-15)7-12(13)14/h5-7,11H,4,8-9,15H2,1-3H3.
What are the key properties of 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 272.85 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 112657239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).