3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide

C14H17Cl2NO2 — CID 77046821

IUPAC3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-3-14(2,9-18)17-13(19)8-7-10-11(15)5-4-6-12(10)16/h4-8,18H,3,9H2,1-2H3,(H,17,19)
InChIKeyDHWQIBMPHVPCKI-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.28
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide

3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide (PubChem CID 77046821) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
PubChem CID77046821
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-3-14(2,9-18)17-13(19)8-7-10-11(15)5-4-6-12(10)16/h4-8,18H,3,9H2,1-2H3,(H,17,19)
InChIKeyDHWQIBMPHVPCKI-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.28
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

3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76945960
(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106252387
(E)-3-(2,6-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884301
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77046984
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77046869
3-(2,6-dichlorophenyl)-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 77056235
(E)-3-(2,6-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103772867
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77046875
3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046773
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388952
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide (CID 77046821) is 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide is CCC(C)(CO)NC(=O)C=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is DHWQIBMPHVPCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-3-14(2,9-18)17-13(19)8-7-10-11(15)5-4-6-12(10)16/h4-8,18H,3,9H2,1-2H3,(H,17,19).
What are the key properties of 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 302.20 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 77046821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).