5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile

C17H18N2O — CID 61296742

IUPAC5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)c(Oc2ccc(N)cc2C#N)c1
InChIInChI=1S/C17H18N2O/c1-11(2)15-6-4-12(3)8-17(15)20-16-7-5-14(19)9-13(16)10-18/h4-9,11H,19H2,1-3H3
InChIKeyIYBZAWDQGMWKIN-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.36
Rot. Bonds3

About 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile

5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile (PubChem CID 61296742) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
PubChem CID61296742
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)c(Oc2ccc(N)cc2C#N)c1
InChIInChI=1S/C17H18N2O/c1-11(2)15-6-4-12(3)8-17(15)20-16-7-5-14(19)9-13(16)10-18/h4-9,11H,19H2,1-3H3
InChIKeyIYBZAWDQGMWKIN-UHFFFAOYSA-N
XLogP4.36
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.36
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-chloro-4-methylphenoxy)benzonitrile
CID 62670401
4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 114902358
5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile
CID 61297479
5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 63458751
5-amino-2-propan-2-ylbenzonitrile
CID 118986729
3-(5-methyl-2-propan-2-ylphenoxy)pyridazine-4-carbonitrile
CID 80510004
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 43657438
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
5-amino-2-(3-methylpyrazin-2-yl)oxybenzonitrile
CID 83062806
4,6-dimethyl-2-(5-methyl-2-propan-2-ylphenoxy)pyridine-3-carbonitrile
CID 63511383

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile (CID 61296742) is 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile is Cc1ccc(C(C)C)c(Oc2ccc(N)cc2C#N)c1.
What is the InChIKey of 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
The InChIKey is IYBZAWDQGMWKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11(2)15-6-4-12(3)8-17(15)20-16-7-5-14(19)9-13(16)10-18/h4-9,11H,19H2,1-3H3.
What are the key properties of 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile?
5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile is sourced from PubChem (CID 61296742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).