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

C12H15NO2 — CID 107231828

IUPACN-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide
SMILESC=CCC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H15NO2/c1-2-3-12(15)13-8-10-4-6-11(9-14)7-5-10/h2,4-7,14H,1,3,8-9H2,(H,13,15)
InChIKeyQODLVBUXYGMOHP-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.37
Rot. Bonds5

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

N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide (PubChem CID 107231828) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide.

Molecular Properties

Compound NameN-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide
PubChem CID107231828
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC NameN-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide
SMILESC=CCC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H15NO2/c1-2-3-12(15)13-8-10-4-6-11(9-14)7-5-10/h2,4-7,14H,1,3,8-9H2,(H,13,15)
InChIKeyQODLVBUXYGMOHP-UHFFFAOYSA-N
XLogP1.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
CID 59536949
N-(1H-pyrrol-3-ylmethyl)but-3-enamide
CID 106385805
4-amino-N-[[4-(hydroxymethyl)phenyl]methyl]butanamide
CID 107231147
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596
3-[(but-3-enoylamino)methyl]benzoic acid
CID 62683980
N-[[4-(hydroxymethyl)phenyl]methyl]-2-(2-methylhydrazinyl)acetamide
CID 153398330
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylpentanamide
CID 107231413
2-(2,6-difluorophenyl)-N-[[4-(hydroxymethyl)phenyl]methyl]acetamide
CID 107231725
N-[3-(hydroxymethyl)phenyl]but-3-enamide
CID 62678719
18-hydroxy-N-[[4-[(18-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321590
N-[(4-ethenylphenyl)methyl]-3-hydroxybut-3-enamide
CID 59550018
N-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]pent-4-enamide
CID 89265273

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide?
The IUPAC name of N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide (CID 107231828) is N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide.
What is the SMILES notation for N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide?
The canonical SMILES for N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide is C=CCC(=O)NCc1ccc(CO)cc1.
What is the InChIKey of N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide?
The InChIKey is QODLVBUXYGMOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-12(15)13-8-10-4-6-11(9-14)7-5-10/h2,4-7,14H,1,3,8-9H2,(H,13,15).
What are the key properties of N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide?
N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide has a molecular weight of 205.26 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide is sourced from PubChem (CID 107231828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).