N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride

C12H16ClNO2 — CID 115194766

IUPACN-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
SMILESCOc1cc(C)c(CN(C)C(=O)Cl)cc1C
InChIInChI=1S/C12H16ClNO2/c1-8-6-11(16-4)9(2)5-10(8)7-14(3)12(13)15/h5-6H,7H2,1-4H3
InChIKeyZWYWEZLFIPNJCB-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.10
Rot. Bonds3

About N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride

N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride (PubChem CID 115194766) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
PubChem CID115194766
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC NameN-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
SMILESCOc1cc(C)c(CN(C)C(=O)Cl)cc1C
InChIInChI=1S/C12H16ClNO2/c1-8-6-11(16-4)9(2)5-10(8)7-14(3)12(13)15/h5-6H,7H2,1-4H3
InChIKeyZWYWEZLFIPNJCB-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.10
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-fluoro-2-methoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194745
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
1-[(2-methoxy-4,5-dimethylphenyl)methyl]-1-methylurea
CID 115168360
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194800
2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170407
3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115219485
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
CID 117044002
N-ethyl-N'-[(4-methoxy-2,5-dimethylphenyl)methyl]-N'-methylethane-1,2-diamine
CID 115205904
N-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methyl-3-sulfanylpropanamide
CID 115167934
3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134136

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride (CID 115194766) is N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride is COc1cc(C)c(CN(C)C(=O)Cl)cc1C.
What is the InChIKey of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride?
The InChIKey is ZWYWEZLFIPNJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8-6-11(16-4)9(2)5-10(8)7-14(3)12(13)15/h5-6H,7H2,1-4H3.
What are the key properties of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride?
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride has a molecular weight of 241.72 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 115194766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).