5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline

C13H12Br2ClNS — CID 63540822

IUPAC5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
SMILESCN(Cc1csc(Br)c1)c1cc(Br)ccc1CCl
InChIInChI=1S/C13H12Br2ClNS/c1-17(7-9-4-13(15)18-8-9)12-5-11(14)3-2-10(12)6-16/h2-5,8H,6-7H2,1H3
InChIKeyJVKOETHLAGAEJN-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.65
Rot. Bonds4

About 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline

5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline (PubChem CID 63540822) has the molecular formula C13H12Br2ClNS and a molecular weight of 409.57 g/mol. Its IUPAC name is 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
PubChem CID63540822
Molecular FormulaC13H12Br2ClNS
Molecular Weight409.57 g/mol
Exact Mass406.87
IUPAC Name5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
SMILESCN(Cc1csc(Br)c1)c1cc(Br)ccc1CCl
InChIInChI=1S/C13H12Br2ClNS/c1-17(7-9-4-13(15)18-8-9)12-5-11(14)3-2-10(12)6-16/h2-5,8H,6-7H2,1H3
InChIKeyJVKOETHLAGAEJN-UHFFFAOYSA-N
XLogP5.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.65
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

N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63541636
2-(2-aminopropyl)-5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N-methylaniline
CID 63816184
2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 63083687
2-(2-aminopropyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 114861417
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride
CID 173377979
N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine
CID 106769091
N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline
CID 106530373
[4-bromo-2-[(4-bromophenyl)methyl-methylamino]phenyl]methanol
CID 61415453
(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
CID 63371224
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde
CID 63535975

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline?
The IUPAC name of 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline (CID 63540822) is 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline.
What is the SMILES notation for 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline?
The canonical SMILES for 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline is CN(Cc1csc(Br)c1)c1cc(Br)ccc1CCl.
What is the InChIKey of 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline?
The InChIKey is JVKOETHLAGAEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2ClNS/c1-17(7-9-4-13(15)18-8-9)12-5-11(14)3-2-10(12)6-16/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline?
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline has a molecular weight of 409.57 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline is sourced from PubChem (CID 63540822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).