6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile

C17H26N2O — CID 106708767

IUPAC6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCCNCc1ccccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H26N2O/c1-4-19-13-15-9-5-6-10-16(15)20-12-8-7-11-17(2,3)14-18/h5-6,9-10,19H,4,7-8,11-13H2,1-3H3
InChIKeyJBHIRTPZJROTOL-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.89
Rot. Bonds9

About 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile

6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708767) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708767
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCCNCc1ccccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H26N2O/c1-4-19-13-15-9-5-6-10-16(15)20-12-8-7-11-17(2,3)14-18/h5-6,9-10,19H,4,7-8,11-13H2,1-3H3
InChIKeyJBHIRTPZJROTOL-UHFFFAOYSA-N
XLogP3.89
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.89
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)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106708824
6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708883
5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256565
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
CID 112609120
6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712954
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
N-[(2-but-3-ynoxyphenyl)methyl]ethanamine
CID 60881032
N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 113223004

Frequently Asked Questions

What is the IUPAC name of 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile (CID 106708767) is 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile is CCNCc1ccccc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is JBHIRTPZJROTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-19-13-15-9-5-6-10-16(15)20-12-8-7-11-17(2,3)14-18/h5-6,9-10,19H,4,7-8,11-13H2,1-3H3.
What are the key properties of 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).