6-(4-aminophenoxy)-2,2-dimethylhexanenitrile

C14H20N2O — CID 106708279

IUPAC6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(N)cc1
InChIInChI=1S/C14H20N2O/c1-14(2,11-15)9-3-4-10-17-13-7-5-12(16)6-8-13/h5-8H,3-4,9-10,16H2,1-2H3
InChIKeyCHXHASOKYQPYTC-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.37
Rot. Bonds6

About 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile

6-(4-aminophenoxy)-2,2-dimethylhexanenitrile (PubChem CID 106708279) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
PubChem CID106708279
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(N)cc1
InChIInChI=1S/C14H20N2O/c1-14(2,11-15)9-3-4-10-17-13-7-5-12(16)6-8-13/h5-8H,3-4,9-10,16H2,1-2H3
InChIKeyCHXHASOKYQPYTC-UHFFFAOYSA-N
XLogP3.37
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710432
2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
CID 106710375
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
1,6-bis(4-aminophenoxy)hexane-1,1-diamine
CID 172559201

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile (CID 106708279) is 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1ccc(N)cc1.
What is the InChIKey of 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is CHXHASOKYQPYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,11-15)9-3-4-10-17-13-7-5-12(16)6-8-13/h5-8H,3-4,9-10,16H2,1-2H3.
What are the key properties of 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile?
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile has a molecular weight of 232.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).