N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide

C13H16N2O2 — CID 80741251

IUPACN-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide
SMILESCCCN(CC#N)C(=O)Cc1ccccc1O
InChIInChI=1S/C13H16N2O2/c1-2-8-15(9-7-14)13(17)10-11-5-3-4-6-12(11)16/h3-6,16H,2,8-10H2,1H3
InChIKeyOEBGWVSSADWOET-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.70
Rot. Bonds5

About N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide

N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide (PubChem CID 80741251) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide
PubChem CID80741251
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide
SMILESCCCN(CC#N)C(=O)Cc1ccccc1O
InChIInChI=1S/C13H16N2O2/c1-2-8-15(9-7-14)13(17)10-11-5-3-4-6-12(11)16/h3-6,16H,2,8-10H2,1H3
InChIKeyOEBGWVSSADWOET-UHFFFAOYSA-N
XLogP1.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.70
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

N-(cyanomethyl)-2-(2,5-dimethylphenyl)-N-propylacetamide
CID 62537191
N,N-dibutyl-2-(2-hydroxyphenyl)acetamide
CID 78916820
2-(2-hydroxyphenyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylacetamide
CID 78916891
N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide
CID 78968777
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-2-(2-hydroxyphenyl)-N-propylacetamide
CID 80740760
N-butyl-N-(2-hydroxyethyl)-2-(2-hydroxyphenyl)acetamide
CID 80741482
2-(2-methylphenyl)-N,N-dipropylacetamide
CID 86977350
N-(cyanomethyl)-2-(3,4-dimethoxyphenyl)-N-propylacetamide
CID 61381684
2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid
CID 113431534
N-(cyanomethyl)-2-methyl-2-phenyl-N-propylpropanamide
CID 61224496
2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 112568579
2-[[2-(2-fluorophenyl)acetyl]-propylamino]acetic acid
CID 61011390

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide (CID 80741251) is N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide is CCCN(CC#N)C(=O)Cc1ccccc1O.
What is the InChIKey of N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide?
The InChIKey is OEBGWVSSADWOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-8-15(9-7-14)13(17)10-11-5-3-4-6-12(11)16/h3-6,16H,2,8-10H2,1H3.
What are the key properties of N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide?
N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide has a molecular weight of 232.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide is sourced from PubChem (CID 80741251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).