N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide

C15H19NO2 — CID 81112466

IUPACN,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
SMILESCCN(CC)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C15H19NO2/c1-4-16(5-2)15(18)14-11-12(3)8-9-13(14)7-6-10-17/h8-9,11,17H,4-5,10H2,1-3H3
InChIKeyPIUFGUCLPWWUOA-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.82
Rot. Bonds3

About N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide

N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide (PubChem CID 81112466) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide.

Molecular Properties

Compound NameN,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
PubChem CID81112466
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC NameN,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
SMILESCCN(CC)C(=O)c1cc(C)ccc1C#CCO
InChIInChI=1S/C15H19NO2/c1-4-16(5-2)15(18)14-11-12(3)8-9-13(14)7-6-10-17/h8-9,11,17H,4-5,10H2,1-3H3
InChIKeyPIUFGUCLPWWUOA-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
CID 81111571
N-ethyl-2-(4-hydroxybut-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81112077
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylbutan-2-yl)benzamide
CID 81111695
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
CID 81111565
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(4-methylpentan-2-yl)benzamide
CID 81111949
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
N-cyclopentyl-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111346
methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 81112947
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
CID 81111937
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112663383
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide?
The IUPAC name of N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide (CID 81112466) is N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide.
What is the SMILES notation for N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide?
The canonical SMILES for N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide is CCN(CC)C(=O)c1cc(C)ccc1C#CCO.
What is the InChIKey of N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide?
The InChIKey is PIUFGUCLPWWUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-4-16(5-2)15(18)14-11-12(3)8-9-13(14)7-6-10-17/h8-9,11,17H,4-5,10H2,1-3H3.
What are the key properties of N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide?
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide has a molecular weight of 245.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide is sourced from PubChem (CID 81112466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).