N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide

C13H16N2O2 — CID 75507222

IUPACN-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(O)cc1C
InChIInChI=1S/C13H16N2O2/c1-3-10(6-7-14)15-13(17)12-5-4-11(16)8-9(12)2/h4-5,8,10,16H,3,6H2,1-2H3,(H,15,17)
InChIKeyIERHTTUISOWFQU-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.12
Rot. Bonds4

About N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide

N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide (PubChem CID 75507222) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
PubChem CID75507222
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
SMILESCCC(CC#N)NC(=O)c1ccc(O)cc1C
InChIInChI=1S/C13H16N2O2/c1-3-10(6-7-14)15-13(17)12-5-4-11(16)8-9(12)2/h4-5,8,10,16H,3,6H2,1-2H3,(H,15,17)
InChIKeyIERHTTUISOWFQU-UHFFFAOYSA-N
XLogP2.12
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanobutan-2-yl)-2,4-dimethylbenzamide
CID 62646698
N-(1-cyanopropan-2-yl)-4-hydroxy-2-methylbenzamide
CID 103865375
N-(1-bromopentan-3-yl)-4-hydroxy-2-methylbenzamide
CID 107673198
N-[(2R)-1-cyanobutan-2-yl]-2,3-dihydroxybenzamide
CID 124571494
N-[(2R)-1-cyanobutan-2-yl]-6-hydroxynaphthalene-1-carboxamide
CID 125421842
N-(1-cyanobutyl)-4-hydroxy-2-methylbenzamide
CID 103865389
N-(1-cyclopropylbutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 103865517
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
CID 62647939
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
N-(1-cyanobutan-2-yl)-2-methoxy-5-methylbenzamide
CID 62647253
4-bromo-2-chloro-N-(1-cyanobutan-2-yl)benzamide
CID 62646522

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide (CID 75507222) is N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide is CCC(CC#N)NC(=O)c1ccc(O)cc1C.
What is the InChIKey of N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide?
The InChIKey is IERHTTUISOWFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-10(6-7-14)15-13(17)12-5-4-11(16)8-9(12)2/h4-5,8,10,16H,3,6H2,1-2H3,(H,15,17).
What are the key properties of N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide?
N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide has a molecular weight of 232.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide is sourced from PubChem (CID 75507222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).