N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide

C13H18BrNO2 — CID 115194099

IUPACN-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1c(C)cc(C)cc1CCN(C)C(=O)Br
InChIInChI=1S/C13H18BrNO2/c1-9-7-10(2)12(17-4)11(8-9)5-6-15(3)13(14)16/h7-8H,5-6H2,1-4H3
InChIKeyNDOSKNGXDLJSNG-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.30
Rot. Bonds4

About N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide

N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide (PubChem CID 115194099) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide
PubChem CID115194099
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1c(C)cc(C)cc1CCN(C)C(=O)Br
InChIInChI=1S/C13H18BrNO2/c1-9-7-10(2)12(17-4)11(8-9)5-6-15(3)13(14)16/h7-8H,5-6H2,1-4H3
InChIKeyNDOSKNGXDLJSNG-UHFFFAOYSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[2-(2-methoxy-3,5-dimethylphenyl)ethyl-methylamino]propan-2-one
CID 115235166
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194111
1-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 115168389
methyl N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylcarbamate
CID 115190641
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N'-methylmethanediamine
CID 115226227
2-(2-methoxy-3,5-dimethylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259034
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193766
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 115151967
3-amino-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylpropanamide
CID 115152925
N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194169
4-amino-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylbutanamide
CID 115155361
2-(2-methoxy-3,5-dimethylphenyl)acetamide
CID 82491159

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide?
The IUPAC name of N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide (CID 115194099) is N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide.
What is the SMILES notation for N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide?
The canonical SMILES for N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide is COc1c(C)cc(C)cc1CCN(C)C(=O)Br.
What is the InChIKey of N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide?
The InChIKey is NDOSKNGXDLJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-7-10(2)12(17-4)11(8-9)5-6-15(3)13(14)16/h7-8H,5-6H2,1-4H3.
What are the key properties of N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide?
N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide has a molecular weight of 300.20 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide is sourced from PubChem (CID 115194099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).