N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride

C12H16ClNO3 — CID 115194800

IUPACN-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride
SMILESCOc1ccc(CN(C)C(=O)Cl)c(OC)c1C
InChIInChI=1S/C12H16ClNO3/c1-8-10(16-3)6-5-9(11(8)17-4)7-14(2)12(13)15/h5-6H,7H2,1-4H3
InChIKeyKLOWEECWQAFMQU-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.80
Rot. Bonds4

About N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride

N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride (PubChem CID 115194800) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride
PubChem CID115194800
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride
SMILESCOc1ccc(CN(C)C(=O)Cl)c(OC)c1C
InChIInChI=1S/C12H16ClNO3/c1-8-10(16-3)6-5-9(11(8)17-4)7-14(2)12(13)15/h5-6H,7H2,1-4H3
InChIKeyKLOWEECWQAFMQU-UHFFFAOYSA-N
XLogP2.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
N-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-methylacetamide
CID 115191161
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194766
2-(2,4-dimethoxy-3-methylphenyl)-N'-methylacetohydrazide
CID 116846220
2-amino-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-N,2-dimethylpropanamide
CID 115152731
2-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 110769825
N,4-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 17399115
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350
4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
CID 115235817
N,2-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 18113258

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride (CID 115194800) is N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride is COc1ccc(CN(C)C(=O)Cl)c(OC)c1C.
What is the InChIKey of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride?
The InChIKey is KLOWEECWQAFMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8-10(16-3)6-5-9(11(8)17-4)7-14(2)12(13)15/h5-6H,7H2,1-4H3.
What are the key properties of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride?
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride has a molecular weight of 257.72 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 115194800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).