N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide

C12H13NO2 — CID 107989017

IUPACN-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H13NO2/c1-2-3-12(15)13-8-10-4-6-11(9-14)7-5-10/h4-7,14H,8-9H2,1H3,(H,13,15)
InChIKeyOLVDLIZRTNHJNB-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.82
Rot. Bonds3

About N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide

N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide (PubChem CID 107989017) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide
PubChem CID107989017
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC NameN-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H13NO2/c1-2-3-12(15)13-8-10-4-6-11(9-14)7-5-10/h4-7,14H,8-9H2,1H3,(H,13,15)
InChIKeyOLVDLIZRTNHJNB-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-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide
CID 106741557
N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide
CID 107990224
methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
CID 146076174
N-[(4-cyano-3-methoxyphenyl)methyl]but-2-ynamide
CID 146090909
1-(4-aminophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108897076
1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108896929
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]propanamide
CID 107231247
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzamide
CID 107231351
N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 107231871
N-[[4-(hydroxymethyl)phenyl]methyl]-2-(2-methylhydrazinyl)acetamide
CID 153398330
4-(chloromethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107230293
N-[(4,6-dimethylpyrimidin-2-yl)methyl]but-2-ynamide
CID 126855001

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide?
The IUPAC name of N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide (CID 107989017) is N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide.
What is the SMILES notation for N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide?
The canonical SMILES for N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide is CC#CC(=O)NCc1ccc(CO)cc1.
What is the InChIKey of N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide?
The InChIKey is OLVDLIZRTNHJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-3-12(15)13-8-10-4-6-11(9-14)7-5-10/h4-7,14H,8-9H2,1H3,(H,13,15).
What are the key properties of N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide?
N-[[4-(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-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide is sourced from PubChem (CID 107989017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).