N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide

C13H17NO3 — CID 89265273

IUPACN-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide
SMILESC=CCCC(=O)NCc1ccc(O)c(CO)c1
InChIInChI=1S/C13H17NO3/c1-2-3-4-13(17)14-8-10-5-6-12(16)11(7-10)9-15/h2,5-7,15-16H,1,3-4,8-9H2,(H,14,17)
InChIKeyKLRZMSPCVKZURW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.47
Rot. Bonds6

About N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide

N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide (PubChem CID 89265273) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide.

Molecular Properties

Compound NameN-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide
PubChem CID89265273
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide
SMILESC=CCCC(=O)NCc1ccc(O)c(CO)c1
InChIInChI=1S/C13H17NO3/c1-2-3-4-13(17)14-8-10-5-6-12(16)11(7-10)9-15/h2,5-7,15-16H,1,3-4,8-9H2,(H,14,17)
InChIKeyKLRZMSPCVKZURW-UHFFFAOYSA-N
XLogP1.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide
CID 107231828
N-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxyphenyl)propanamide
CID 110909074
6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione
CID 58252619
3-(3-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 131978412
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
N-[(4-hydroxy-3-methylsulfanylphenyl)methyl]nonanamide
CID 14392586
18-hydroxy-N-[[4-[(18-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321590
4-amino-N-[[4-(hydroxymethyl)phenyl]methyl]butanamide
CID 107231147
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide
CID 156856949

Frequently Asked Questions

What is the IUPAC name of N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide?
The IUPAC name of N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide (CID 89265273) is N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide.
What is the SMILES notation for N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide?
The canonical SMILES for N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide is C=CCCC(=O)NCc1ccc(O)c(CO)c1.
What is the InChIKey of N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide?
The InChIKey is KLRZMSPCVKZURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-4-13(17)14-8-10-5-6-12(16)11(7-10)9-15/h2,5-7,15-16H,1,3-4,8-9H2,(H,14,17).
What are the key properties of N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide?
N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide has a molecular weight of 235.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide is sourced from PubChem (CID 89265273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).