5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide

C14H17NO2 — CID 65310982

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1cc(C#CCO)ccc1C
InChIInChI=1S/C14H17NO2/c1-3-8-15-14(17)13-10-12(5-4-9-16)7-6-11(13)2/h6-7,10,16H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyIXRDDVGLGFAXDB-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.48
Rot. Bonds3

About 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide

5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide (PubChem CID 65310982) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
PubChem CID65310982
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1cc(C#CCO)ccc1C
InChIInChI=1S/C14H17NO2/c1-3-8-15-14(17)13-10-12(5-4-9-16)7-6-11(13)2/h6-7,10,16H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyIXRDDVGLGFAXDB-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.48
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

5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311364
N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65311282
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79361001
N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65310712
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 65311338
N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide
CID 65311185
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311034

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide (CID 65310982) is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide is CCCNC(=O)c1cc(C#CCO)ccc1C.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide?
The InChIKey is IXRDDVGLGFAXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-8-15-14(17)13-10-12(5-4-9-16)7-6-11(13)2/h6-7,10,16H,3,8-9H2,1-2H3,(H,15,17).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide?
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide has a molecular weight of 231.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide is sourced from PubChem (CID 65310982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).