5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile

C15H22N2O — CID 65256729

IUPAC5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(N)c1cccc(OCCCC(C)(C)C#N)c1
InChIInChI=1S/C15H22N2O/c1-12(17)13-6-4-7-14(10-13)18-9-5-8-15(2,3)11-16/h4,6-7,10,12H,5,8-9,17H2,1-3H3
InChIKeyKOZGFMXWXUNWAA-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.42
Rot. Bonds6

About 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile

5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65256729) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
PubChem CID65256729
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(N)c1cccc(OCCCC(C)(C)C#N)c1
InChIInChI=1S/C15H22N2O/c1-12(17)13-6-4-7-14(10-13)18-9-5-8-15(2,3)11-16/h4,6-7,10,12H,5,8-9,17H2,1-3H3
InChIKeyKOZGFMXWXUNWAA-UHFFFAOYSA-N
XLogP3.42
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.42
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-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708838
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112587902
(1R)-1-[3-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 78996560
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile (CID 65256729) is 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile is CC(N)c1cccc(OCCCC(C)(C)C#N)c1.
What is the InChIKey of 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is KOZGFMXWXUNWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(17)13-6-4-7-14(10-13)18-9-5-8-15(2,3)11-16/h4,6-7,10,12H,5,8-9,17H2,1-3H3.
What are the key properties of 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile?
5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65256729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).