N-(2-hydroxy-1-phenylethyl)but-2-ynamide

C12H13NO2 — CID 106741644

IUPACN-(2-hydroxy-1-phenylethyl)but-2-ynamide
SMILESCC#CC(=O)NC(CO)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-2-6-12(15)13-11(9-14)10-7-4-3-5-8-10/h3-5,7-8,11,14H,9H2,1H3,(H,13,15)
InChIKeyBQXLZGSEUAEKGA-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.86
Rot. Bonds3

About N-(2-hydroxy-1-phenylethyl)but-2-ynamide

N-(2-hydroxy-1-phenylethyl)but-2-ynamide (PubChem CID 106741644) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-(2-hydroxy-1-phenylethyl)but-2-ynamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-phenylethyl)but-2-ynamide
PubChem CID106741644
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC NameN-(2-hydroxy-1-phenylethyl)but-2-ynamide
SMILESCC#CC(=O)NC(CO)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-2-6-12(15)13-11(9-14)10-7-4-3-5-8-10/h3-5,7-8,11,14H,9H2,1H3,(H,13,15)
InChIKeyBQXLZGSEUAEKGA-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
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

1-[(1R)-2-hydroxy-1-phenylethyl]-3-propan-2-ylurea
CID 103763270
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
2-(but-2-ynylamino)-2-phenylethanol
CID 63183049
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
2-(4-aminophenyl)-N-(2-hydroxy-1-phenylethyl)acetamide
CID 63184600
(2S)-2-hydroxy-N-(2-hydroxy-1-phenylethyl)-2-phenylacetamide
CID 75483745
(2S)-2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-2-phenylacetamide
CID 97340411
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-phenylethyl)but-2-ynamide?
The IUPAC name of N-(2-hydroxy-1-phenylethyl)but-2-ynamide (CID 106741644) is N-(2-hydroxy-1-phenylethyl)but-2-ynamide.
What is the SMILES notation for N-(2-hydroxy-1-phenylethyl)but-2-ynamide?
The canonical SMILES for N-(2-hydroxy-1-phenylethyl)but-2-ynamide is CC#CC(=O)NC(CO)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-1-phenylethyl)but-2-ynamide?
The InChIKey is BQXLZGSEUAEKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-6-12(15)13-11(9-14)10-7-4-3-5-8-10/h3-5,7-8,11,14H,9H2,1H3,(H,13,15).
What are the key properties of N-(2-hydroxy-1-phenylethyl)but-2-ynamide?
N-(2-hydroxy-1-phenylethyl)but-2-ynamide has a molecular weight of 203.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-phenylethyl)but-2-ynamide is sourced from PubChem (CID 106741644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).