N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide

C13H17NO2 — CID 22754679

IUPACN-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C13H17NO2/c1-4-12(15)14-6-5-11-7-9(2)13(16)10(3)8-11/h4,7-8,16H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyXCBVTRPWUXWDOW-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.85
Rot. Bonds4

About N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide

N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide (PubChem CID 22754679) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide
PubChem CID22754679
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C13H17NO2/c1-4-12(15)14-6-5-11-7-9(2)13(16)10(3)8-11/h4,7-8,16H,1,5-6H2,2-3H3,(H,14,15)
InChIKeyXCBVTRPWUXWDOW-UHFFFAOYSA-N
XLogP1.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide (CID 22754679) is N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide is C=CC(=O)NCCc1cc(C)c(O)c(C)c1.
What is the InChIKey of N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide?
The InChIKey is XCBVTRPWUXWDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-12(15)14-6-5-11-7-9(2)13(16)10(3)8-11/h4,7-8,16H,1,5-6H2,2-3H3,(H,14,15).
What are the key properties of N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide?
N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide has a molecular weight of 219.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 22754679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).