N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide

C14H20BrNO2 — CID 115194169

IUPACN-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1cc(C)c(CCN(C)C(=O)Br)c(C)c1C
InChIInChI=1S/C14H20BrNO2/c1-9-8-13(18-5)11(3)10(2)12(9)6-7-16(4)14(15)17/h8H,6-7H2,1-5H3
InChIKeyVQLWKFUSADJTGJ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.61
Rot. Bonds4

About N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide

N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide (PubChem CID 115194169) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide
PubChem CID115194169
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1cc(C)c(CCN(C)C(=O)Br)c(C)c1C
InChIInChI=1S/C14H20BrNO2/c1-9-8-13(18-5)11(3)10(2)12(9)6-7-16(4)14(15)17/h8H,6-7H2,1-5H3
InChIKeyVQLWKFUSADJTGJ-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.61
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'-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N'-methylmethanediamine
CID 115226303
N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194099
2-(4-methoxy-2,3,6-trimethylphenyl)ethylurea
CID 115168578
methyl N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-N-methylcarbamate
CID 115190817
methyl 2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]acetate
CID 115232995
2-[(4-methoxy-2,3,6-trimethylphenyl)methyl-methylamino]propanoic acid
CID 117041978
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050
N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194059
2-[(4-methoxy-2,3,6-trimethylphenyl)methoxy]-N-methylacetohydrazide
CID 116845415
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391
N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-N-methylethanamine
CID 115259506

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide?
The IUPAC name of N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide (CID 115194169) is N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide.
What is the SMILES notation for N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide?
The canonical SMILES for N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide is COc1cc(C)c(CCN(C)C(=O)Br)c(C)c1C.
What is the InChIKey of N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide?
The InChIKey is VQLWKFUSADJTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9-8-13(18-5)11(3)10(2)12(9)6-7-16(4)14(15)17/h8H,6-7H2,1-5H3.
What are the key properties of N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide?
N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide has a molecular weight of 314.22 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide is sourced from PubChem (CID 115194169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).