N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide

C13H18BrNO3 — CID 115194111

IUPACN-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1cc(C)c(CCN(C)C(=O)Br)cc1OC
InChIInChI=1S/C13H18BrNO3/c1-9-7-11(17-3)12(18-4)8-10(9)5-6-15(2)13(14)16/h7-8H,5-6H2,1-4H3
InChIKeyPTOLIYYIWHOZSJ-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.00
Rot. Bonds5

About N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide

N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide (PubChem CID 115194111) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide
PubChem CID115194111
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1cc(C)c(CCN(C)C(=O)Br)cc1OC
InChIInChI=1S/C13H18BrNO3/c1-9-7-11(17-3)12(18-4)8-10(9)5-6-15(2)13(14)16/h7-8H,5-6H2,1-4H3
InChIKeyPTOLIYYIWHOZSJ-UHFFFAOYSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194169
1-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]propan-2-one
CID 115235176
2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170407
N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194099
N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194059
2-hydroxy-N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 115140161
1-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-1,3-dimethylurea
CID 115169490
2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
CID 115224385
N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide
CID 115193611
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]acetamide
CID 115260223
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide (CID 115194111) is N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide is COc1cc(C)c(CCN(C)C(=O)Br)cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide?
The InChIKey is PTOLIYYIWHOZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-7-11(17-3)12(18-4)8-10(9)5-6-15(2)13(14)16/h7-8H,5-6H2,1-4H3.
What are the key properties of N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide?
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide has a molecular weight of 316.20 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide is sourced from PubChem (CID 115194111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).