N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide

C12H14N2O3 — CID 82116395

IUPACN-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(C(C#N)N(C)C(C)=O)cc1O
InChIInChI=1S/C12H14N2O3/c1-8(15)14(2)10(7-13)9-4-5-12(17-3)11(16)6-9/h4-6,10,16H,1-3H3
InChIKeyJLUSJDOWSHJWIN-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.44
Rot. Bonds3

About N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide

N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 82116395) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID82116395
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(C(C#N)N(C)C(C)=O)cc1O
InChIInChI=1S/C12H14N2O3/c1-8(15)14(2)10(7-13)9-4-5-12(17-3)11(16)6-9/h4-6,10,16H,1-3H3
InChIKeyJLUSJDOWSHJWIN-UHFFFAOYSA-N
XLogP1.44
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano-(3-methoxyphenyl)methyl]-N-methylacetamide
CID 82114025
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171259831
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
CID 90358895
2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005779
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile
CID 139593798
2-cyclopropyl-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 83838639
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
CID 61006456

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide (CID 82116395) is N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(C(C#N)N(C)C(C)=O)cc1O.
What is the InChIKey of N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is JLUSJDOWSHJWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(15)14(2)10(7-13)9-4-5-12(17-3)11(16)6-9/h4-6,10,16H,1-3H3.
What are the key properties of N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide?
N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 234.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 82116395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).