N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide

C13H16N2O2 — CID 113341373

IUPACN-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(O)cc1C
InChIInChI=1S/C13H16N2O2/c1-3-7-15(8-6-14)13(17)12-5-4-11(16)9-10(12)2/h4-5,9,16H,3,7-8H2,1-2H3
InChIKeyIDELBYNUEXHORA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.08
Rot. Bonds4

About N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide

N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide (PubChem CID 113341373) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide
PubChem CID113341373
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(O)cc1C
InChIInChI=1S/C13H16N2O2/c1-3-7-15(8-6-14)13(17)12-5-4-11(16)9-10(12)2/h4-5,9,16H,3,7-8H2,1-2H3
InChIKeyIDELBYNUEXHORA-UHFFFAOYSA-N
XLogP2.08
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide
CID 106500989
N-(cyanomethyl)-4-hydroxy-2-methyl-N-prop-2-ynylbenzamide
CID 114208835
N,N-diethyl-4-hydroxy-2-methylbenzamide
CID 103863610
4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
CID 61227255
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
N-(cyanomethyl)-3-methyl-N-propylthiophene-2-carboxamide
CID 61224307
4-fluoro-2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 112702540
N-(cyanomethyl)-3-hydroxy-N-propylpyridine-4-carboxamide
CID 81446513
N-(cyanomethyl)-2,3,4-trimethoxy-N-propylbenzamide
CID 61226258
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
N,N-bis(2-cyanoethyl)-2,4-dimethylbenzamide
CID 51180457
N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 62611797

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide?
The IUPAC name of N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide (CID 113341373) is N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide?
The canonical SMILES for N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide is CCCN(CC#N)C(=O)c1ccc(O)cc1C.
What is the InChIKey of N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide?
The InChIKey is IDELBYNUEXHORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-7-15(8-6-14)13(17)12-5-4-11(16)9-10(12)2/h4-5,9,16H,3,7-8H2,1-2H3.
What are the key properties of N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide?
N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide has a molecular weight of 232.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide is sourced from PubChem (CID 113341373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).