6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile

C17H25NO2 — CID 106712976

IUPAC6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
SMILESCc1ccc([C@H](C)O)c(OCCCCC(C)(C)C#N)c1
InChIInChI=1S/C17H25NO2/c1-13-7-8-15(14(2)19)16(11-13)20-10-6-5-9-17(3,4)12-18/h7-8,11,14,19H,5-6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyIUTLIVHKOBCXRV-AWEZNQCLSA-N
MW275.39 g/mol
LogP4.15
Rot. Bonds7

About 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile

6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106712976) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
PubChem CID106712976
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
SMILESCc1ccc([C@H](C)O)c(OCCCCC(C)(C)C#N)c1
InChIInChI=1S/C17H25NO2/c1-13-7-8-15(14(2)19)16(11-13)20-10-6-5-9-17(3,4)12-18/h7-8,11,14,19H,5-6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyIUTLIVHKOBCXRV-AWEZNQCLSA-N
XLogP4.15
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-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

6-[2-(1-hydroxyethyl)-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712974
6-[2-(1-hydroxyethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712938
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
5-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255879
4-[2-(1-hydroxyethyl)-5-methylphenoxy]-2-methylbutan-2-ol
CID 79356014
4-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylbutanenitrile
CID 79005064
2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile
CID 106708794
1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
CID 113326521
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile (CID 106712976) is 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile is Cc1ccc([C@H](C)O)c(OCCCCC(C)(C)C#N)c1.
What is the InChIKey of 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is IUTLIVHKOBCXRV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-7-8-15(14(2)19)16(11-13)20-10-6-5-9-17(3,4)12-18/h7-8,11,14,19H,5-6,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile?
6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 275.39 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106712976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).