(2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide

C13H15NO2 — CID 60638423

IUPAC(2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C13H15NO2/c1-2-3-4-8-13(16)14-12-7-5-6-11(9-12)10-15/h2-9,15H,10H2,1H3,(H,14,16)/b3-2+,8-4+
InChIKeyYMLXHELDXRIJIA-CRBCFSCISA-N
MW217.27 g/mol
LogP2.25
Rot. Bonds4

About (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide

(2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide (PubChem CID 60638423) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide
PubChem CID60638423
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C13H15NO2/c1-2-3-4-8-13(16)14-12-7-5-6-11(9-12)10-15/h2-9,15H,10H2,1H3,(H,14,16)/b3-2+,8-4+
InChIKeyYMLXHELDXRIJIA-CRBCFSCISA-N
XLogP2.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide
CID 60630094
N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide
CID 76990334
(2E,4E)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]hexa-2,4-dienamide
CID 75407731
N-(3-sulfamoylphenyl)hexa-2,4-dienamide
CID 60635779
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
(E)-N-[3-(hydroxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 60629885
(2E,4E)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]hexa-2,4-dienamide
CID 60536120
2-bromo-N-[3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 82110089
(2E,4E)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]hexa-2,4-dienamide
CID 32581802
(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
CID 9415021
(2E,4E)-N-(3-bromo-4-methylphenyl)hexa-2,4-dienamide
CID 55027801
(E)-N-[3-(hydroxymethyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 110883145

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide (CID 60638423) is (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)Nc1cccc(CO)c1.
What is the InChIKey of (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide?
The InChIKey is YMLXHELDXRIJIA-CRBCFSCISA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-4-8-13(16)14-12-7-5-6-11(9-12)10-15/h2-9,15H,10H2,1H3,(H,14,16)/b3-2+,8-4+.
What are the key properties of (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide?
(2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide has a molecular weight of 217.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide is sourced from PubChem (CID 60638423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).