4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile

C16H24N2O — CID 112609120

IUPAC4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
SMILESCCNCc1cccc(C)c1OCCC(C)(C)C#N
InChIInChI=1S/C16H24N2O/c1-5-18-11-14-8-6-7-13(2)15(14)19-10-9-16(3,4)12-17/h6-8,18H,5,9-11H2,1-4H3
InChIKeyMHBNKXXHLCXZST-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.42
Rot. Bonds7

About 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile

4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile (PubChem CID 112609120) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
PubChem CID112609120
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
SMILESCCNCc1cccc(C)c1OCCC(C)(C)C#N
InChIInChI=1S/C16H24N2O/c1-5-18-11-14-8-6-7-13(2)15(14)19-10-9-16(3,4)12-17/h6-8,18H,5,9-11H2,1-4H3
InChIKeyMHBNKXXHLCXZST-UHFFFAOYSA-N
XLogP3.42
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708883
2-[2-(ethylaminomethyl)-6-methylphenoxy]acetonitrile
CID 112609123
N-[(2-ethoxy-3-methylphenyl)methyl]ethanamine
CID 97179094
4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65246924
N-[[2-(3-fluoropropoxy)-3-methylphenyl]methyl]ethanamine
CID 112609046
2-[[2-(ethylaminomethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115952624
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
methyl 3-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylpropanoate
CID 115952595
5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115953409
3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587379
4-[[2-(ethylaminomethyl)-6-methylphenoxy]methyl]phenol
CID 115952579
N-[[3-methyl-2-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 112609072

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile (CID 112609120) is 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile is CCNCc1cccc(C)c1OCCC(C)(C)C#N.
What is the InChIKey of 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is MHBNKXXHLCXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-5-18-11-14-8-6-7-13(2)15(14)19-10-9-16(3,4)12-17/h6-8,18H,5,9-11H2,1-4H3.
What are the key properties of 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile?
4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 112609120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).