2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile

C18H28N2O — CID 106708794

IUPAC2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile
SMILESCNC(C)c1cc(C)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C18H28N2O/c1-14-8-9-17(16(12-14)15(2)20-5)21-11-7-6-10-18(3,4)13-19/h8-9,12,15,20H,6-7,10-11H2,1-5H3
InChIKeyNQLXYEVOUQCMHL-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.37
Rot. Bonds8

About 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile

2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile (PubChem CID 106708794) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile
PubChem CID106708794
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile
SMILESCNC(C)c1cc(C)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C18H28N2O/c1-14-8-9-17(16(12-14)15(2)20-5)21-11-7-6-10-18(3,4)13-19/h8-9,12,15,20H,6-7,10-11H2,1-5H3
InChIKeyNQLXYEVOUQCMHL-UHFFFAOYSA-N
XLogP4.37
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.37
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-(1-hydroxyethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712938
5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54966103
6-[2-(1-hydroxyethyl)-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712974
6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712976
2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]acetonitrile
CID 60889997
6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106708824
6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708861
N-methyl-1-[5-methyl-2-(2-methylpropoxy)phenyl]ethanamine
CID 43505072
N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 116615019
2,2-dimethyl-5-[2-[1-(methylamino)propyl]phenoxy]pentanenitrile
CID 65256837
4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile
CID 60889996
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile (CID 106708794) is 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile is CNC(C)c1cc(C)ccc1OCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile?
The InChIKey is NQLXYEVOUQCMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14-8-9-17(16(12-14)15(2)20-5)21-11-7-6-10-18(3,4)13-19/h8-9,12,15,20H,6-7,10-11H2,1-5H3.
What are the key properties of 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile?
2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile has a molecular weight of 288.44 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile is sourced from PubChem (CID 106708794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).