4-hydroxy-3-methyl-N-pent-3-ynylbenzamide

C13H15NO2 — CID 104581098

IUPAC4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C13H15NO2/c1-3-4-5-8-14-13(16)11-6-7-12(15)10(2)9-11/h6-7,9,15H,5,8H2,1-2H3,(H,14,16)
InChIKeyFFDHCWZZKNUDSP-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.84
Rot. Bonds3

About 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide

4-hydroxy-3-methyl-N-pent-3-ynylbenzamide (PubChem CID 104581098) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
PubChem CID104581098
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C13H15NO2/c1-3-4-5-8-14-13(16)11-6-7-12(15)10(2)9-11/h6-7,9,15H,5,8H2,1-2H3,(H,14,16)
InChIKeyFFDHCWZZKNUDSP-UHFFFAOYSA-N
XLogP1.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-pent-3-ynylbenzamide
CID 116642528
N-but-2-ynyl-3-hydroxy-4-methylbenzamide
CID 115993868
4-hydroxy-N-(3-hydroxybutyl)-3-methylbenzamide
CID 103956091
3-amino-4-fluoro-N-pent-3-ynylbenzamide
CID 116642578
2-chloro-N-pent-3-ynylpyridine-4-carboxamide
CID 115977384
3,4-diethoxy-N-pent-3-ynylbenzamide
CID 115977163
N-but-2-ynyl-3,4-dihydroxybenzamide
CID 103957730
4-(aminomethyl)-N-pent-3-ynylbenzamide
CID 116644093
5-methyl-N-pent-3-ynylfuran-3-carboxamide
CID 114822799
4-hydroxy-3-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 103956274
3-(dimethylamino)-N-pent-3-ynylbenzamide
CID 115977332
N-(3-bromopentyl)-4-hydroxy-3-methylbenzamide
CID 107673205

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide?
The IUPAC name of 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide (CID 104581098) is 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide.
What is the SMILES notation for 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide?
The canonical SMILES for 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1ccc(O)c(C)c1.
What is the InChIKey of 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide?
The InChIKey is FFDHCWZZKNUDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-4-5-8-14-13(16)11-6-7-12(15)10(2)9-11/h6-7,9,15H,5,8H2,1-2H3,(H,14,16).
What are the key properties of 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide?
4-hydroxy-3-methyl-N-pent-3-ynylbenzamide has a molecular weight of 217.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-N-pent-3-ynylbenzamide is sourced from PubChem (CID 104581098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).