4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile

C13H16N2O2 — CID 117038516

IUPAC4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
SMILESCOc1ccccc1CN(C)CC(=O)CC#N
InChIInChI=1S/C13H16N2O2/c1-15(10-12(16)7-8-14)9-11-5-3-4-6-13(11)17-2/h3-6H,7,9-10H2,1-2H3
InChIKeyHEGQUSXNQAYYIW-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.61
Rot. Bonds6

About 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile

4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile (PubChem CID 117038516) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
PubChem CID117038516
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
SMILESCOc1ccccc1CN(C)CC(=O)CC#N
InChIInChI=1S/C13H16N2O2/c1-15(10-12(16)7-8-14)9-11-5-3-4-6-13(11)17-2/h3-6H,7,9-10H2,1-2H3
InChIKeyHEGQUSXNQAYYIW-UHFFFAOYSA-N
XLogP1.61
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038494
1-(4-bromophenyl)-2-[(2-methoxyphenyl)methyl-methylamino]ethanone
CID 60650801
4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile
CID 117038554
3-cyano-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 94685610
3-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27095531
4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038452
4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038334
4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile
CID 117038455
2-bromo-N-[(2-methoxyphenyl)methyl]-N-methylethanamine
CID 61417709
2-[(3-cyanophenyl)methyl-methylamino]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 86931089
4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038319
2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 27099090

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile?
The IUPAC name of 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile (CID 117038516) is 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile is COc1ccccc1CN(C)CC(=O)CC#N.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile?
The InChIKey is HEGQUSXNQAYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15(10-12(16)7-8-14)9-11-5-3-4-6-13(11)17-2/h3-6H,7,9-10H2,1-2H3.
What are the key properties of 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile?
4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile has a molecular weight of 232.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile is sourced from PubChem (CID 117038516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).