3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide

C13H15Cl2NO2 — CID 77055769

IUPAC3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCC(CO)CNC(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-9(8-17)7-16-13(18)3-2-10-4-11(14)6-12(15)5-10/h2-6,9,17H,7-8H2,1H3,(H,16,18)
InChIKeyILQBIUAROUMLNG-UHFFFAOYSA-N
MW288.17 g/mol
LogP2.75
Rot. Bonds5

About 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide

3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide (PubChem CID 77055769) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
PubChem CID77055769
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCC(CO)CNC(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-9(8-17)7-16-13(18)3-2-10-4-11(14)6-12(15)5-10/h2-6,9,17H,7-8H2,1H3,(H,16,18)
InChIKeyILQBIUAROUMLNG-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-dichlorophenyl)-N-(2-hydroxy-4-methylpentyl)prop-2-enamide
CID 103771463
3-(4-ethylphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055669
(2R)-2-[3-(3,5-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972903
(E)-3-(3,5-dichlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 113351938
N-(3-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77055664
(E)-3-(3-chlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418514
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
(E)-N-(3-hydroxy-2-methylpropyl)but-2-enamide
CID 65031695
(E)-3-(2-bromophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 65037251
(E)-3-(3,4-dichlorophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861421
4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 77055688
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
The IUPAC name of 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide (CID 77055769) is 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
The canonical SMILES for 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide is CC(CO)CNC(=O)C=Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
The InChIKey is ILQBIUAROUMLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-9(8-17)7-16-13(18)3-2-10-4-11(14)6-12(15)5-10/h2-6,9,17H,7-8H2,1H3,(H,16,18).
What are the key properties of 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide has a molecular weight of 288.17 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 77055769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).