3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide

C14H17Cl2NO2 — CID 77112873

IUPAC3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
SMILESCC(CCO)CNC(=O)C=Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-10(6-7-18)9-17-14(19)5-2-11-8-12(15)3-4-13(11)16/h2-5,8,10,18H,6-7,9H2,1H3,(H,17,19)
InChIKeyZQCWEELJNKIFQQ-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.14
Rot. Bonds6

About 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide

3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide (PubChem CID 77112873) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
PubChem CID77112873
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
SMILESCC(CCO)CNC(=O)C=Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-10(6-7-18)9-17-14(19)5-2-11-8-12(15)3-4-13(11)16/h2-5,8,10,18H,6-7,9H2,1H3,(H,17,19)
InChIKeyZQCWEELJNKIFQQ-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.14
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-(2,5-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703465
(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981592
(E)-3-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 109380204
(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107845891
3-(4-ethylphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112880
2-(2,5-dichlorophenoxy)-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66109028
(E)-3-(3-aminophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 115344482
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623
4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77110999
2-chloro-N-(4-hydroxy-2-methylbutyl)-5-sulfanylbenzamide
CID 107031763
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820
4-chloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66106185

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide?
The IUPAC name of 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide (CID 77112873) is 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide?
The canonical SMILES for 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide is CC(CCO)CNC(=O)C=Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide?
The InChIKey is ZQCWEELJNKIFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-10(6-7-18)9-17-14(19)5-2-11-8-12(15)3-4-13(11)16/h2-5,8,10,18H,6-7,9H2,1H3,(H,17,19).
What are the key properties of 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide?
3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide has a molecular weight of 302.20 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide is sourced from PubChem (CID 77112873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).