2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline

C15H25BrN2S — CID 112660554

IUPAC2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1ccc(C(C)NC)cc1Br
InChIInChI=1S/C15H25BrN2S/c1-6-13(10-19-5)18(4)15-8-7-12(9-14(15)16)11(2)17-3/h7-9,11,13,17H,6,10H2,1-5H3
InChIKeyNXCUNEZUHIDZNR-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.31
Rot. Bonds7

About 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline

2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 112660554) has the molecular formula C15H25BrN2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID112660554
Molecular FormulaC15H25BrN2S
Molecular Weight345.35 g/mol
Exact Mass344.09
IUPAC Name2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1ccc(C(C)NC)cc1Br
InChIInChI=1S/C15H25BrN2S/c1-6-13(10-19-5)18(4)15-8-7-12(9-14(15)16)11(2)17-3/h7-9,11,13,17H,6,10H2,1-5H3
InChIKeyNXCUNEZUHIDZNR-UHFFFAOYSA-N
XLogP4.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.31
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-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660567
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660633
2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
CID 55133038
1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
CID 112661787
N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62907620
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910434
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 63532074
2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 63533609
2-bromo-N-(4-fluorophenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62912041
2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660582
2-bromo-N-ethyl-N-(2-methoxyethyl)-4-[1-(methylamino)ethyl]aniline
CID 55131115
1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol
CID 112661746

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline (CID 112660554) is 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(CSC)N(C)c1ccc(C(C)NC)cc1Br.
What is the InChIKey of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is NXCUNEZUHIDZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2S/c1-6-13(10-19-5)18(4)15-8-7-12(9-14(15)16)11(2)17-3/h7-9,11,13,17H,6,10H2,1-5H3.
What are the key properties of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline?
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 345.35 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 112660554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).