3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide

C15H19Cl2NO2 — CID 76945960

IUPAC3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
SMILESCCC(CC)(CO)NC(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C15H19Cl2NO2/c1-3-15(4-2,10-19)18-14(20)9-8-11-12(16)6-5-7-13(11)17/h5-9,19H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyWTTXBGZFGHTEMZ-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.67
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide

3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide (PubChem CID 76945960) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
PubChem CID76945960
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
SMILESCCC(CC)(CO)NC(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C15H19Cl2NO2/c1-3-15(4-2,10-19)18-14(20)9-8-11-12(16)6-5-7-13(11)17/h5-9,19H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyWTTXBGZFGHTEMZ-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.67
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-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046821
(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
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide
CID 54754498
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388952
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
3-(2,6-dichlorophenyl)-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 77056235
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
(E)-3-(2,6-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103772867
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 76945959
(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
CID 103890819

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide (CID 76945960) is 3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide is CCC(CC)(CO)NC(=O)C=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide?
The InChIKey is WTTXBGZFGHTEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO2/c1-3-15(4-2,10-19)18-14(20)9-8-11-12(16)6-5-7-13(11)17/h5-9,19H,3-4,10H2,1-2H3,(H,18,20).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide?
3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide has a molecular weight of 316.23 g/mol, XLogP of 3.67, 6 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-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide is sourced from PubChem (CID 76945960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).