2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile

C18H19NO2 — CID 79124896

IUPAC2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H19NO2/c1-3-18(2,13-19)17(20)14-8-7-11-16(12-14)21-15-9-5-4-6-10-15/h4-12,17,20H,3H2,1-2H3
InChIKeyGBSAKWMXNHNQDA-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.45
Rot. Bonds5

About 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile

2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile (PubChem CID 79124896) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
PubChem CID79124896
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H19NO2/c1-3-18(2,13-19)17(20)14-8-7-11-16(12-14)21-15-9-5-4-6-10-15/h4-12,17,20H,3H2,1-2H3
InChIKeyGBSAKWMXNHNQDA-UHFFFAOYSA-N
XLogP4.45
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile 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

2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile
CID 113329432
1-[3-[3-(1-hydroxy-2,2-dimethylhexyl)phenoxy]phenyl]-2,2-dimethylhexan-1-ol
CID 57000366
1-(3-phenoxyphenyl)ethanol
CID 12882419
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
(2R)-2-(3-phenoxyphenyl)-2-phenylacetonitrile
CID 129383217
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
3-methyl-1-(3-phenoxyphenyl)butan-1-ol
CID 63893717
1-(3-ethoxyphenyl)-2,2-dimethylbutan-1-ol
CID 115827634
2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
CID 79136280
2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 106819177
2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79133121

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile?
The IUPAC name of 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile (CID 79124896) is 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile is CCC(C)(C#N)C(O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile?
The InChIKey is GBSAKWMXNHNQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-3-18(2,13-19)17(20)14-8-7-11-16(12-14)21-15-9-5-4-6-10-15/h4-12,17,20H,3H2,1-2H3.
What are the key properties of 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile?
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile has a molecular weight of 281.36 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile is sourced from PubChem (CID 79124896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).