6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile

C16H24N2O — CID 106708838

IUPAC6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
SMILESC[C@@H](N)c1cccc(OCCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H24N2O/c1-13(18)14-7-6-8-15(11-14)19-10-5-4-9-16(2,3)12-17/h6-8,11,13H,4-5,9-10,18H2,1-3H3/t13-/m1/s1
InChIKeyGOSXFRVVBRJGAF-CYBMUJFWSA-N
MW260.38 g/mol
LogP3.81
Rot. Bonds7

About 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile

6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708838) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708838
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
SMILESC[C@@H](N)c1cccc(OCCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H24N2O/c1-13(18)14-7-6-8-15(11-14)19-10-5-4-9-16(2,3)12-17/h6-8,11,13H,4-5,9-10,18H2,1-3H3/t13-/m1/s1
InChIKeyGOSXFRVVBRJGAF-CYBMUJFWSA-N
XLogP3.81
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256729
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
3-[3-[(1S)-1-aminoethyl]phenoxy]propanenitrile
CID 55255938
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
1-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112587902
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
(1R)-1-[3-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 78996560

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile (CID 106708838) is 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile is C[C@@H](N)c1cccc(OCCCCC(C)(C)C#N)c1.
What is the InChIKey of 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is GOSXFRVVBRJGAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13(18)14-7-6-8-15(11-14)19-10-5-4-9-16(2,3)12-17/h6-8,11,13H,4-5,9-10,18H2,1-3H3/t13-/m1/s1.
What are the key properties of 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile?
6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).