2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide

C13H18ClNO2 — CID 88682477

IUPAC2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide
SMILESCCC(Cl)C(=O)N(OC)c1c(C)cccc1C
InChIInChI=1S/C13H18ClNO2/c1-5-11(14)13(16)15(17-4)12-9(2)7-6-8-10(12)3/h6-8,11H,5H2,1-4H3
InChIKeyABWQURBARYIXHL-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.22
Rot. Bonds4

About 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide

2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide (PubChem CID 88682477) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide
PubChem CID88682477
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide
SMILESCCC(Cl)C(=O)N(OC)c1c(C)cccc1C
InChIInChI=1S/C13H18ClNO2/c1-5-11(14)13(16)15(17-4)12-9(2)7-6-8-10(12)3/h6-8,11H,5H2,1-4H3
InChIKeyABWQURBARYIXHL-UHFFFAOYSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide?
The IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide (CID 88682477) is 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide.
What is the SMILES notation for 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide?
The canonical SMILES for 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide is CCC(Cl)C(=O)N(OC)c1c(C)cccc1C.
What is the InChIKey of 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide?
The InChIKey is ABWQURBARYIXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-5-11(14)13(16)15(17-4)12-9(2)7-6-8-10(12)3/h6-8,11H,5H2,1-4H3.
What are the key properties of 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide?
2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide has a molecular weight of 255.74 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-dimethylphenyl)-N-methoxybutanamide is sourced from PubChem (CID 88682477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).