4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline

C14H22BrNS — CID 107084998

IUPAC4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1ccc(CBr)cc1C
InChIInChI=1S/C14H22BrNS/c1-5-13(10-17-4)16(3)14-7-6-12(9-15)8-11(14)2/h6-8,13H,5,9-10H2,1-4H3
InChIKeyYLGDWMCZALTBDE-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.47
Rot. Bonds6

About 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline

4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 107084998) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID107084998
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC Name4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1ccc(CBr)cc1C
InChIInChI=1S/C14H22BrNS/c1-5-13(10-17-4)16(3)14-7-6-12(9-15)8-11(14)2/h6-8,13H,5,9-10H2,1-4H3
InChIKeyYLGDWMCZALTBDE-UHFFFAOYSA-N
XLogP4.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.47
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

2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
N,2-dimethyl-4-(methylaminomethyl)-N-pentan-3-ylaniline
CID 62119982
5-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
CID 107085000
4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657239
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,2-dimethylaniline
CID 107080392
N,2-dimethyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112662365
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112662347
4-(bromomethyl)-N-cyclobutyl-N,2-dimethylaniline
CID 107085198
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660554
4-(bromomethyl)-N,2-dimethyl-N-pentylaniline
CID 107080122
2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660582
1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
CID 112660451

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 107084998) is 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(CSC)N(C)c1ccc(CBr)cc1C.
What is the InChIKey of 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is YLGDWMCZALTBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-5-13(10-17-4)16(3)14-7-6-12(9-15)8-11(14)2/h6-8,13H,5,9-10H2,1-4H3.
What are the key properties of 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline?
4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 316.31 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 107084998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).