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

C16H16N2O — CID 104717183

IUPAC2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(C)c(Oc2cccc(C#N)c2N)c1
InChIInChI=1S/C16H16N2O/c1-10-7-11(2)12(3)15(8-10)19-14-6-4-5-13(9-17)16(14)18/h4-8H,18H2,1-3H3
InChIKeyCFJZLJHABWEWGK-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.86
Rot. Bonds2

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

2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile (PubChem CID 104717183) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile
PubChem CID104717183
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(C)c(Oc2cccc(C#N)c2N)c1
InChIInChI=1S/C16H16N2O/c1-10-7-11(2)12(3)15(8-10)19-14-6-4-5-13(9-17)16(14)18/h4-8H,18H2,1-3H3
InChIKeyCFJZLJHABWEWGK-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'}

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Related Compounds

5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile
CID 61297479
2-chloro-6-(2,3,5-trimethylphenoxy)aniline
CID 113458731
2-amino-3-(2-methoxyphenoxy)benzonitrile
CID 104717142
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 43518303
2-bromo-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 107276953
2-amino-3-(2-chlorophenoxy)benzonitrile
CID 104717133
2-amino-3-(4-bromo-2,5-dichlorophenoxy)benzonitrile
CID 107655342
2-amino-3-(3-tert-butylphenoxy)benzonitrile
CID 104717204
2-(2-amino-5-methylphenoxy)benzonitrile
CID 43363961
2-amino-3-[3-(dimethylamino)phenoxy]benzonitrile
CID 104717231
2-(2-amino-3-methylphenoxy)-5-chlorobenzonitrile
CID 62493170

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile?
The IUPAC name of 2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile (CID 104717183) is 2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile.
What is the SMILES notation for 2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile?
The canonical SMILES for 2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile is Cc1cc(C)c(C)c(Oc2cccc(C#N)c2N)c1.
What is the InChIKey of 2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile?
The InChIKey is CFJZLJHABWEWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10-7-11(2)12(3)15(8-10)19-14-6-4-5-13(9-17)16(14)18/h4-8H,18H2,1-3H3.
What are the key properties of 2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile?
2-amino-3-(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 2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile is sourced from PubChem (CID 104717183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).