N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide

C15H22BrNO2 — CID 115194059

IUPACN-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1ccc(C(C)(C)C)cc1CCN(C)C(=O)Br
InChIInChI=1S/C15H22BrNO2/c1-15(2,3)12-6-7-13(19-5)11(10-12)8-9-17(4)14(16)18/h6-7,10H,8-9H2,1-5H3
InChIKeyRJSFPXLGTSZKIT-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.98
Rot. Bonds4

About N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide

N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide (PubChem CID 115194059) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
PubChem CID115194059
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1ccc(C(C)(C)C)cc1CCN(C)C(=O)Br
InChIInChI=1S/C15H22BrNO2/c1-15(2,3)12-6-7-13(19-5)11(10-12)8-9-17(4)14(16)18/h6-7,10H,8-9H2,1-5H3
InChIKeyRJSFPXLGTSZKIT-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.98
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

N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194111
N-(5-tert-butyl-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193389
2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170385
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050
sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate
CID 18684898
2-(5-tert-butyl-2-methoxyphenyl)acetohydrazide
CID 116843348
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141026
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide
CID 115139416
4-(5-tert-butyl-2-methoxyphenyl)butan-1-amine
CID 93185561
(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 83533648
2-(5-tert-butyl-2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846169

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide?
The IUPAC name of N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide (CID 115194059) is N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide.
What is the SMILES notation for N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide?
The canonical SMILES for N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide is COc1ccc(C(C)(C)C)cc1CCN(C)C(=O)Br.
What is the InChIKey of N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide?
The InChIKey is RJSFPXLGTSZKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-15(2,3)12-6-7-13(19-5)11(10-12)8-9-17(4)14(16)18/h6-7,10H,8-9H2,1-5H3.
What are the key properties of N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide?
N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide has a molecular weight of 328.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide is sourced from PubChem (CID 115194059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).