N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide

C13H18BrNO2 — CID 115193388

IUPACN-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide
SMILESCOc1ccc(N(C)C(=O)Br)cc1C(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)10-8-9(15(4)12(14)16)6-7-11(10)17-5/h6-8H,1-5H3
InChIKeyWLDZNJPYNVOVAB-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.94
Rot. Bonds2

About N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide

N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide (PubChem CID 115193388) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide
PubChem CID115193388
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide
SMILESCOc1ccc(N(C)C(=O)Br)cc1C(C)(C)C
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)10-8-9(15(4)12(14)16)6-7-11(10)17-5/h6-8H,1-5H3
InChIKeyWLDZNJPYNVOVAB-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.94
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-(5-tert-butyl-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193389
N-(4-tert-butylphenyl)-N-methylcarbamoyl bromide
CID 115193365
2-N-(3-tert-butyl-4-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131743
N-(4-tert-butyl-3-methoxyphenyl)-N,4,4-trimethylpentanamide
CID 134557962
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
N'-(3-tert-butyl-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201080
2-(3-tert-butyl-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847423
N-(3,4-dimethoxyphenyl)-N,3,3-trimethylbutanamide
CID 110425453
N-[(3-tert-butyl-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 115139923
N-(3-tert-butyl-4-methoxyphenyl)-N-methylpyrrolidin-3-amine
CID 115118686
(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid
CID 88695990

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide?
The IUPAC name of N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide (CID 115193388) is N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide.
What is the SMILES notation for N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide?
The canonical SMILES for N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide is COc1ccc(N(C)C(=O)Br)cc1C(C)(C)C.
What is the InChIKey of N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide?
The InChIKey is WLDZNJPYNVOVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)10-8-9(15(4)12(14)16)6-7-11(10)17-5/h6-8H,1-5H3.
What are the key properties of N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide?
N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide has a molecular weight of 300.20 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-4-methoxyphenyl)-N-methylcarbamoyl bromide is sourced from PubChem (CID 115193388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).