5-amino-2-(2-tert-butylphenoxy)benzonitrile

C17H18N2O — CID 61295995

IUPAC5-amino-2-(2-tert-butylphenoxy)benzonitrile
SMILESCC(C)(C)c1ccccc1Oc1ccc(N)cc1C#N
InChIInChI=1S/C17H18N2O/c1-17(2,3)14-6-4-5-7-16(14)20-15-9-8-13(19)10-12(15)11-18/h4-10H,19H2,1-3H3
InChIKeyVVXKGSOROUXHCK-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.23
Rot. Bonds2

About 5-amino-2-(2-tert-butylphenoxy)benzonitrile

5-amino-2-(2-tert-butylphenoxy)benzonitrile (PubChem CID 61295995) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-amino-2-(2-tert-butylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-tert-butylphenoxy)benzonitrile
PubChem CID61295995
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name5-amino-2-(2-tert-butylphenoxy)benzonitrile
SMILESCC(C)(C)c1ccccc1Oc1ccc(N)cc1C#N
InChIInChI=1S/C17H18N2O/c1-17(2,3)14-6-4-5-7-16(14)20-15-9-8-13(19)10-12(15)11-18/h4-10H,19H2,1-3H3
InChIKeyVVXKGSOROUXHCK-UHFFFAOYSA-N
XLogP4.23
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.23
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 5-amino-2-(2-tert-butylphenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(2-tert-butylphenoxy)benzonitrile (CID 61295995) is 5-amino-2-(2-tert-butylphenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-tert-butylphenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(2-tert-butylphenoxy)benzonitrile is CC(C)(C)c1ccccc1Oc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(2-tert-butylphenoxy)benzonitrile?
The InChIKey is VVXKGSOROUXHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-17(2,3)14-6-4-5-7-16(14)20-15-9-8-13(19)10-12(15)11-18/h4-10H,19H2,1-3H3.
What are the key properties of 5-amino-2-(2-tert-butylphenoxy)benzonitrile?
5-amino-2-(2-tert-butylphenoxy)benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 4.23, 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-tert-butylphenoxy)benzonitrile is sourced from PubChem (CID 61295995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).