4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide

C13H17Cl2NO2 — CID 63307914

IUPAC4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
SMILESCN(CCOc1ccccc1Cl)C(=O)CCCCl
InChIInChI=1S/C13H17Cl2NO2/c1-16(13(17)7-4-8-14)9-10-18-12-6-3-2-5-11(12)15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyXMWUNBCCQBFOHW-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.20
Rot. Bonds7

About 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide

4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide (PubChem CID 63307914) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
PubChem CID63307914
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
SMILESCN(CCOc1ccccc1Cl)C(=O)CCCCl
InChIInChI=1S/C13H17Cl2NO2/c1-16(13(17)7-4-8-14)9-10-18-12-6-3-2-5-11(12)15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyXMWUNBCCQBFOHW-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorophenoxy)ethyl]-4-hydroxy-N-methylpentanamide
CID 79200106
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
5-chloro-N-[2-(2-fluorophenoxy)ethyl]-N-methylpentanamide
CID 54875239
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949715
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950
N-[2-(2-chlorophenoxy)ethyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
CID 18167231
2-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 54869980
5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964900
2-chloro-N-[2-[2-(2-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]benzamide
CID 24551197
N-(3-amino-2,2-dimethylpropyl)-4-(2-chlorophenoxy)-N-methylbutanamide
CID 119657041
3-amino-N-[2-(2-chlorophenoxy)ethyl]-N,2,2-trimethylpropanamide
CID 81488980
N-[2-(2-chlorophenoxy)ethyl]-3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-methylpropanamide
CID 94463249

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide?
The IUPAC name of 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide (CID 63307914) is 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide.
What is the SMILES notation for 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide?
The canonical SMILES for 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide is CN(CCOc1ccccc1Cl)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide?
The InChIKey is XMWUNBCCQBFOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-16(13(17)7-4-8-14)9-10-18-12-6-3-2-5-11(12)15/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide?
4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide has a molecular weight of 290.19 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide is sourced from PubChem (CID 63307914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).