N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide

C15H19NO2 — CID 65311364

IUPACN-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
SMILESCCC(C)NC(=O)c1cc(C#CCO)ccc1C
InChIInChI=1S/C15H19NO2/c1-4-12(3)16-15(18)14-10-13(6-5-9-17)8-7-11(14)2/h7-8,10,12,17H,4,9H2,1-3H3,(H,16,18)
InChIKeyJQWDKXYXKUXZGC-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.87
Rot. Bonds3

About N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide

N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide (PubChem CID 65311364) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
PubChem CID65311364
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC NameN-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
SMILESCCC(C)NC(=O)c1cc(C#CCO)ccc1C
InChIInChI=1S/C15H19NO2/c1-4-12(3)16-15(18)14-10-13(6-5-9-17)8-7-11(14)2/h7-8,10,12,17H,4,9H2,1-3H3,(H,16,18)
InChIKeyJQWDKXYXKUXZGC-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.87
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-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982
N-[(2S)-butan-2-yl]-2,5-dimethylbenzamide
CID 925430
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide
CID 65310546
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 82949591
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79361001
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 65310862
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide
CID 83023821
N-butan-2-yl-2-methyl-5-(methylsulfamoyl)benzamide
CID 42940283
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311034
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
5-chloro-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 115532816

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide?
The IUPAC name of N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide (CID 65311364) is N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide.
What is the SMILES notation for N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide?
The canonical SMILES for N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide is CCC(C)NC(=O)c1cc(C#CCO)ccc1C.
What is the InChIKey of N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide?
The InChIKey is JQWDKXYXKUXZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-12(3)16-15(18)14-10-13(6-5-9-17)8-7-11(14)2/h7-8,10,12,17H,4,9H2,1-3H3,(H,16,18).
What are the key properties of N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide?
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide has a molecular weight of 245.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide is sourced from PubChem (CID 65311364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).