4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile

C18H20N2O — CID 104712581

IUPAC4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile
SMILESCc1ccc(C(C)(C)C)c(Oc2cc(C#N)ccc2N)c1
InChIInChI=1S/C18H20N2O/c1-12-5-7-14(18(2,3)4)16(9-12)21-17-10-13(11-19)6-8-15(17)20/h5-10H,20H2,1-4H3
InChIKeyLZEJSJGNOPIJRM-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.54
Rot. Bonds2

About 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile

4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile (PubChem CID 104712581) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile
PubChem CID104712581
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile
SMILESCc1ccc(C(C)(C)C)c(Oc2cc(C#N)ccc2N)c1
InChIInChI=1S/C18H20N2O/c1-12-5-7-14(18(2,3)4)16(9-12)21-17-10-13(11-19)6-8-15(17)20/h5-10H,20H2,1-4H3
InChIKeyLZEJSJGNOPIJRM-UHFFFAOYSA-N
XLogP4.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile?
The IUPAC name of 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile (CID 104712581) is 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile.
What is the SMILES notation for 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile?
The canonical SMILES for 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile is Cc1ccc(C(C)(C)C)c(Oc2cc(C#N)ccc2N)c1.
What is the InChIKey of 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile?
The InChIKey is LZEJSJGNOPIJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-12-5-7-14(18(2,3)4)16(9-12)21-17-10-13(11-19)6-8-15(17)20/h5-10H,20H2,1-4H3.
What are the key properties of 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile?
4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile is sourced from PubChem (CID 104712581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).