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

C13H13BrClNS — CID 63541636

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
SMILESCN(Cc1csc(Br)c1)c1ccccc1CCl
InChIInChI=1S/C13H13BrClNS/c1-16(8-10-6-13(14)17-9-10)12-5-3-2-4-11(12)7-15/h2-6,9H,7-8H2,1H3
InChIKeyGOEMHFPACRSHRS-UHFFFAOYSA-N
MW330.68 g/mol
LogP4.89
Rot. Bonds4

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

N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline (PubChem CID 63541636) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
PubChem CID63541636
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
SMILESCN(Cc1csc(Br)c1)c1ccccc1CCl
InChIInChI=1S/C13H13BrClNS/c1-16(8-10-6-13(14)17-9-10)12-5-3-2-4-11(12)7-15/h2-6,9H,7-8H2,1H3
InChIKeyGOEMHFPACRSHRS-UHFFFAOYSA-N
XLogP4.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.68
LogP ≤ 54.89
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-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63540822
N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine
CID 106769091
(1R)-1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]propan-1-ol
CID 103959914
2-(chloromethyl)-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 63540989
2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde
CID 63535975
2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 63083687
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[1-(methylamino)propyl]aniline
CID 115995013
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
CID 63816363
N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline
CID 106530373
2-(2-aminopropyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 114861417

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline (CID 63541636) is N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline is CN(Cc1csc(Br)c1)c1ccccc1CCl.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline?
The InChIKey is GOEMHFPACRSHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c1-16(8-10-6-13(14)17-9-10)12-5-3-2-4-11(12)7-15/h2-6,9H,7-8H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline?
N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline has a molecular weight of 330.68 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline is sourced from PubChem (CID 63541636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).