4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide

C13H13Cl2NO2 — CID 30600735

IUPAC4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
SMILESC#CCNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-2-7-16-13(17)4-3-8-18-12-6-5-10(14)9-11(12)15/h1,5-6,9H,3-4,7-8H2,(H,16,17)
InChIKeyYZHBKNJDHXOOTK-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.90
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide

4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide (PubChem CID 30600735) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
PubChem CID30600735
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
SMILESC#CCNC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-2-7-16-13(17)4-3-8-18-12-6-5-10(14)9-11(12)15/h1,5-6,9H,3-4,7-8H2,(H,16,17)
InChIKeyYZHBKNJDHXOOTK-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
4-(2,4-dichlorophenoxy)-N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]propyl]butanamide
CID 3619651
4-(2,4-dichlorophenoxy)-N-(3-methylsulfonylpropyl)butanamide
CID 60550353
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
4-(2-fluorophenoxy)-N-prop-2-ynylbutanamide
CID 60550880
N-[2-(2,4-dichlorophenoxy)ethyl]prop-2-yn-1-amine
CID 60695100
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932
N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]ethyl]-4-methoxybenzamide
CID 55878941
N-(4-chloro-2-fluorophenyl)-4-(2,4-dichlorophenoxy)butanamide
CID 2165687
4-(2,4-dichlorophenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 2282471

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide (CID 30600735) is 4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide is C#CCNC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide?
The InChIKey is YZHBKNJDHXOOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-2-7-16-13(17)4-3-8-18-12-6-5-10(14)9-11(12)15/h1,5-6,9H,3-4,7-8H2,(H,16,17).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide?
4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide has a molecular weight of 286.16 g/mol, XLogP of 2.90, 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-prop-2-ynylbutanamide is sourced from PubChem (CID 30600735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).