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

C14H17NO2 — CID 76990334

IUPACN-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCc1cccc(CO)c1
InChIInChI=1S/C14H17NO2/c1-2-3-4-8-14(17)15-10-12-6-5-7-13(9-12)11-16/h2-9,16H,10-11H2,1H3,(H,15,17)
InChIKeyYJTGCEJORWATRZ-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.93
Rot. Bonds5

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

N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide (PubChem CID 76990334) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide
PubChem CID76990334
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC NameN-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCc1cccc(CO)c1
InChIInChI=1S/C14H17NO2/c1-2-3-4-8-14(17)15-10-12-6-5-7-13(9-12)11-16/h2-9,16H,10-11H2,1H3,(H,15,17)
InChIKeyYJTGCEJORWATRZ-UHFFFAOYSA-N
XLogP1.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.93
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

(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
(2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide
CID 60638423
(2E,4E)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]hexa-2,4-dienamide
CID 75407731
N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 71321108
(2E,4E)-N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 13405147
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide
CID 76990323
N-[(3-nitrophenyl)methyl]but-2-enamide
CID 78978970
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94816644
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94816645
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide
CID 107216596
N-[(3-ethoxyphenyl)methyl]but-2-enamide
CID 112728923

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide (CID 76990334) is N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide is CC=CC=CC(=O)NCc1cccc(CO)c1.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide?
The InChIKey is YJTGCEJORWATRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-4-8-14(17)15-10-12-6-5-7-13(9-12)11-16/h2-9,16H,10-11H2,1H3,(H,15,17).
What are the key properties of N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide?
N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide has a molecular weight of 231.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide is sourced from PubChem (CID 76990334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).