N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide

C12H13NO2 — CID 106741557

IUPACN-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cccc(CO)c1
InChIInChI=1S/C12H13NO2/c1-2-4-12(15)13-8-10-5-3-6-11(7-10)9-14/h3,5-7,14H,8-9H2,1H3,(H,13,15)
InChIKeyRHHPLGQHEPWICX-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.82
Rot. Bonds3

About N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide

N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide (PubChem CID 106741557) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide
PubChem CID106741557
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC NameN-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cccc(CO)c1
InChIInChI=1S/C12H13NO2/c1-2-4-12(15)13-8-10-5-3-6-11(7-10)9-14/h3,5-7,14H,8-9H2,1H3,(H,13,15)
InChIKeyRHHPLGQHEPWICX-UHFFFAOYSA-N
XLogP0.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide
CID 107989017
N-[[3-(hydroxymethyl)phenyl]methyl]-3,5-dimethylbenzamide
CID 63311041
2-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107216595
N-[[3-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 63310818
3-amino-N-[[3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylpropanamide;hydrochloride
CID 119775484
2-(3-aminophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107210221
3-(4-aminophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 107210228
N-[[3-(hydroxymethyl)phenyl]methyl]furan-2-carboxamide
CID 55204470
N-[[3-(hydroxymethyl)phenyl]methyl]-3-methyloxetane-3-carboxamide
CID 122559939
3,4-dihydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103956150
N-[[3-(hydroxymethyl)phenyl]methyl]-2-propylpentanamide
CID 115532885
methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
CID 146076174

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide (CID 106741557) is N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide is CC#CC(=O)NCc1cccc(CO)c1.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide?
The InChIKey is RHHPLGQHEPWICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-4-12(15)13-8-10-5-3-6-11(7-10)9-14/h3,5-7,14H,8-9H2,1H3,(H,13,15).
What are the key properties of N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide?
N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide has a molecular weight of 203.24 g/mol, XLogP of 0.82, 3 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]but-2-ynamide is sourced from PubChem (CID 106741557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).