4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile

C15H20N2O2 — CID 117038554

IUPAC4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile
SMILESCOc1ccc(C)cc1CCN(C)CC(=O)CC#N
InChIInChI=1S/C15H20N2O2/c1-12-4-5-15(19-3)13(10-12)7-9-17(2)11-14(18)6-8-16/h4-5,10H,6-7,9,11H2,1-3H3
InChIKeyUSZVCFNGQRNOLR-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.96
Rot. Bonds7

About 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile

4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile (PubChem CID 117038554) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile
PubChem CID117038554
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile
SMILESCOc1ccc(C)cc1CCN(C)CC(=O)CC#N
InChIInChI=1S/C15H20N2O2/c1-12-4-5-15(19-3)13(10-12)7-9-17(2)11-14(18)6-8-16/h4-5,10H,6-7,9,11H2,1-3H3
InChIKeyUSZVCFNGQRNOLR-UHFFFAOYSA-N
XLogP1.96
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 94685624
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylmethanediamine
CID 115226171
4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038516
1-[[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242577
4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038452
4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038334
4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038494
3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol
CID 115225218
3-hydroxy-N-[2-(2-methoxy-5-methylphenyl)ethyl]-N-methylpropanamide
CID 115139401
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112518374
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile?
The IUPAC name of 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile (CID 117038554) is 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile?
The canonical SMILES for 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile is COc1ccc(C)cc1CCN(C)CC(=O)CC#N.
What is the InChIKey of 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile?
The InChIKey is USZVCFNGQRNOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-4-5-15(19-3)13(10-12)7-9-17(2)11-14(18)6-8-16/h4-5,10H,6-7,9,11H2,1-3H3.
What are the key properties of 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile?
4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile has a molecular weight of 260.34 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile is sourced from PubChem (CID 117038554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).