N-but-2-ynyl-3-hydroxy-4-methylbenzamide

C12H13NO2 — CID 115993868

IUPACN-but-2-ynyl-3-hydroxy-4-methylbenzamide
SMILESCC#CCNC(=O)c1ccc(C)c(O)c1
InChIInChI=1S/C12H13NO2/c1-3-4-7-13-12(15)10-6-5-9(2)11(14)8-10/h5-6,8,14H,7H2,1-2H3,(H,13,15)
InChIKeySBYXAZBKSHLOKF-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.45
Rot. Bonds2

About N-but-2-ynyl-3-hydroxy-4-methylbenzamide

N-but-2-ynyl-3-hydroxy-4-methylbenzamide (PubChem CID 115993868) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-but-2-ynyl-3-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-but-2-ynyl-3-hydroxy-4-methylbenzamide
PubChem CID115993868
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC NameN-but-2-ynyl-3-hydroxy-4-methylbenzamide
SMILESCC#CCNC(=O)c1ccc(C)c(O)c1
InChIInChI=1S/C12H13NO2/c1-3-4-7-13-12(15)10-6-5-9(2)11(14)8-10/h5-6,8,14H,7H2,1-2H3,(H,13,15)
InChIKeySBYXAZBKSHLOKF-UHFFFAOYSA-N
XLogP1.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.45
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-but-2-ynyl-3,4-dihydroxybenzamide
CID 103957730
3-hydroxy-N-(2-hydroxyethyl)-4-methylbenzamide
CID 43416195
4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
CID 104581098
3-hydroxy-N-(2-hydroxy-3-methylbutyl)-4-methylbenzamide
CID 110014999
3-hydroxy-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62664549
N-but-2-ynyl-4-fluorobenzamide
CID 115866848
3-hydroxy-4-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 54940691
3-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methylbenzamide
CID 61017535
3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide
CID 110016294
N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
CID 115364936
3-hydroxy-4-methyl-N-(3-sulfamoylpropyl)benzamide
CID 61132238
3-amino-4-methyl-N-pent-3-ynylbenzamide
CID 116642528

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-3-hydroxy-4-methylbenzamide?
The IUPAC name of N-but-2-ynyl-3-hydroxy-4-methylbenzamide (CID 115993868) is N-but-2-ynyl-3-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-but-2-ynyl-3-hydroxy-4-methylbenzamide?
The canonical SMILES for N-but-2-ynyl-3-hydroxy-4-methylbenzamide is CC#CCNC(=O)c1ccc(C)c(O)c1.
What is the InChIKey of N-but-2-ynyl-3-hydroxy-4-methylbenzamide?
The InChIKey is SBYXAZBKSHLOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-4-7-13-12(15)10-6-5-9(2)11(14)8-10/h5-6,8,14H,7H2,1-2H3,(H,13,15).
What are the key properties of N-but-2-ynyl-3-hydroxy-4-methylbenzamide?
N-but-2-ynyl-3-hydroxy-4-methylbenzamide has a molecular weight of 203.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-3-hydroxy-4-methylbenzamide is sourced from PubChem (CID 115993868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).