5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline

C11H15BrClNO — CID 115262775

IUPAC5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
SMILESCOc1c(C)c(C)c(Br)c(C)c1NCCl
InChIInChI=1S/C11H15BrClNO/c1-6-7(2)11(15-4)10(14-5-13)8(3)9(6)12/h14H,5H2,1-4H3
InChIKeyAWDUZXPMXGXTFC-UHFFFAOYSA-N
MW292.60 g/mol
LogP3.99
Rot. Bonds3

About 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline

5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline (PubChem CID 115262775) has the molecular formula C11H15BrClNO and a molecular weight of 292.60 g/mol. Its IUPAC name is 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline.

Molecular Properties

Compound Name5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
PubChem CID115262775
Molecular FormulaC11H15BrClNO
Molecular Weight292.60 g/mol
Exact Mass291.00
IUPAC Name5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
SMILESCOc1c(C)c(C)c(Br)c(C)c1NCCl
InChIInChI=1S/C11H15BrClNO/c1-6-7(2)11(15-4)10(14-5-13)8(3)9(6)12/h14H,5H2,1-4H3
InChIKeyAWDUZXPMXGXTFC-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline
CID 115215467
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)ethanol
CID 115216070
5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
CID 115236291
2-[(5-bromo-2-methoxy-3,4,6-trimethylanilino)methyl]butan-1-ol
CID 115250590
N-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)carbamoyl chloride
CID 115194439
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
CID 115263438
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile
CID 115129934
N'-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)oxamide
CID 115191621
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine
CID 116952703
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
1-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propan-2-one
CID 115234523
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-dimethylbutan-1-amine
CID 116925185

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline?
The IUPAC name of 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline (CID 115262775) is 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline.
What is the SMILES notation for 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline?
The canonical SMILES for 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline is COc1c(C)c(C)c(Br)c(C)c1NCCl.
What is the InChIKey of 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline?
The InChIKey is AWDUZXPMXGXTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO/c1-6-7(2)11(15-4)10(14-5-13)8(3)9(6)12/h14H,5H2,1-4H3.
What are the key properties of 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline?
5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline has a molecular weight of 292.60 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline is sourced from PubChem (CID 115262775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).