3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile

C16H16N2O — CID 43518303

IUPAC3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(C)c(Oc2ccc(C#N)cc2N)c1
InChIInChI=1S/C16H16N2O/c1-10-6-11(2)12(3)16(7-10)19-15-5-4-13(9-17)8-14(15)18/h4-8H,18H2,1-3H3
InChIKeyBUFWSALKMLBZTP-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.86
Rot. Bonds2

About 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile

3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile (PubChem CID 43518303) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile
PubChem CID43518303
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile
SMILESCc1cc(C)c(C)c(Oc2ccc(C#N)cc2N)c1
InChIInChI=1S/C16H16N2O/c1-10-6-11(2)12(3)16(7-10)19-15-5-4-13(9-17)8-14(15)18/h4-8H,18H2,1-3H3
InChIKeyBUFWSALKMLBZTP-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

4-(2-amino-4-methylphenoxy)-3-methylbenzonitrile
CID 61313612
5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile
CID 61297479
4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
CID 62368179
2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile
CID 104717183
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
4-amino-3-(2,5-dimethylphenoxy)benzonitrile
CID 113444292
2-(2-amino-4-cyanophenoxy)-3-methylbenzonitrile
CID 107111200
3-amino-4-[(3-bromo-4-methyl-2-pyridinyl)oxy]benzonitrile
CID 106876020
4-(2-amino-4-cyanophenoxy)-3,5-dimethylbenzamide
CID 65455621
3-amino-4-propan-2-yloxybenzonitrile
CID 43518279
3-amino-4-methylbenzonitrile;ethane
CID 145234513
3-amino-4-pyridin-4-yloxybenzonitrile
CID 61388507

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile?
The IUPAC name of 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile (CID 43518303) is 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile.
What is the SMILES notation for 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile?
The canonical SMILES for 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile is Cc1cc(C)c(C)c(Oc2ccc(C#N)cc2N)c1.
What is the InChIKey of 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile?
The InChIKey is BUFWSALKMLBZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10-6-11(2)12(3)16(7-10)19-15-5-4-13(9-17)8-14(15)18/h4-8H,18H2,1-3H3.
What are the key properties of 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile?
3-amino-4-(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 3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile is sourced from PubChem (CID 43518303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).