2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

C13H19BrClNS — CID 107085009

IUPAC2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1cc(Cl)ccc1CBr
InChIInChI=1S/C13H19BrClNS/c1-4-12(9-17-3)16(2)13-7-11(15)6-5-10(13)8-14/h5-7,12H,4,8-9H2,1-3H3
InChIKeyFEUPQUPYHQUEQW-UHFFFAOYSA-N
MW336.73 g/mol
LogP4.81
Rot. Bonds6

About 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 107085009) has the molecular formula C13H19BrClNS and a molecular weight of 336.73 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID107085009
Molecular FormulaC13H19BrClNS
Molecular Weight336.73 g/mol
Exact Mass335.01
IUPAC Name2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1cc(Cl)ccc1CBr
InChIInChI=1S/C13H19BrClNS/c1-4-12(9-17-3)16(2)13-7-11(15)6-5-10(13)8-14/h5-7,12H,4,8-9H2,1-3H3
InChIKeyFEUPQUPYHQUEQW-UHFFFAOYSA-N
XLogP4.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 114853300
5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114846814
4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107084998
2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline
CID 107079890
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
[2-[butan-2-yl(methyl)amino]-4-chlorophenyl]methanol
CID 114845222
4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657083
4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
CID 114843974
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660567
4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657239
2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660582
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 107085009) is 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(CSC)N(C)c1cc(Cl)ccc1CBr.
What is the InChIKey of 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is FEUPQUPYHQUEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNS/c1-4-12(9-17-3)16(2)13-7-11(15)6-5-10(13)8-14/h5-7,12H,4,8-9H2,1-3H3.
What are the key properties of 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 336.73 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 107085009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).