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

C18H28N2O — CID 106708824

IUPAC6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
SMILESCCNCc1cc(C)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C18H28N2O/c1-5-20-13-16-12-15(2)8-9-17(16)21-11-7-6-10-18(3,4)14-19/h8-9,12,20H,5-7,10-11,13H2,1-4H3
InChIKeyKASAHEYANAGOTD-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.20
Rot. Bonds9

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

6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708824) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708824
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
SMILESCCNCc1cc(C)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C18H28N2O/c1-5-20-13-16-12-15(2)8-9-17(16)21-11-7-6-10-18(3,4)14-19/h8-9,12,20H,5-7,10-11,13H2,1-4H3
InChIKeyKASAHEYANAGOTD-UHFFFAOYSA-N
XLogP4.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256565
4-[2-(ethylaminomethyl)-4-methylphenoxy]-2-methylbutan-2-ol
CID 79360568
N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513238
5-[2-(ethylaminomethyl)-4-methylphenoxy]pentan-1-ol
CID 55204167
2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548
6-[2-(1-hydroxyethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712938
6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708771
4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
CID 65253357
2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile
CID 106708794
N-[[2-(2-butoxyethoxy)-5-methylphenyl]methyl]ethanamine
CID 63323068
6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712976

Frequently Asked Questions

What is the IUPAC name of 6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile (CID 106708824) is 6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile is CCNCc1cc(C)ccc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is KASAHEYANAGOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-5-20-13-16-12-15(2)8-9-17(16)21-11-7-6-10-18(3,4)14-19/h8-9,12,20H,5-7,10-11,13H2,1-4H3.
What are the key properties of 6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile?
6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 288.44 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).