4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide

C13H17Cl2NO2 — CID 2057520

IUPAC4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-9(2)16-13(17)4-3-7-18-12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyCFODOAVIOMAZJY-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.68
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide

4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide (PubChem CID 2057520) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide
PubChem CID2057520
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-9(2)16-13(17)4-3-7-18-12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyCFODOAVIOMAZJY-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide (CID 2057520) is 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide is CC(C)NC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide?
The InChIKey is CFODOAVIOMAZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-9(2)16-13(17)4-3-7-18-12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide?
4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide has a molecular weight of 290.19 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-propan-2-ylbutanamide is sourced from PubChem (CID 2057520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).