5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile

C16H16N2O — CID 61297479

IUPAC5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(C)c(Oc2ccc(N)cc2C#N)c1
InChIInChI=1S/C16H16N2O/c1-10-6-11(2)12(3)16(7-10)19-15-5-4-14(18)8-13(15)9-17/h4-8H,18H2,1-3H3
InChIKeyYRDLMUJGPPBZQW-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.86
Rot. Bonds2

About 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile

5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile (PubChem CID 61297479) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile
PubChem CID61297479
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(C)c(Oc2ccc(N)cc2C#N)c1
InChIInChI=1S/C16H16N2O/c1-10-6-11(2)12(3)16(7-10)19-15-5-4-14(18)8-13(15)9-17/h4-8H,18H2,1-3H3
InChIKeyYRDLMUJGPPBZQW-UHFFFAOYSA-N
XLogP3.86
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile (CID 61297479) is 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile is Cc1cc(C)c(C)c(Oc2ccc(N)cc2C#N)c1.
What is the InChIKey of 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile?
The InChIKey is YRDLMUJGPPBZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10-6-11(2)12(3)16(7-10)19-15-5-4-14(18)8-13(15)9-17/h4-8H,18H2,1-3H3.
What are the key properties of 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile?
5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile is sourced from PubChem (CID 61297479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).