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

C17H18N2O — CID 63458751

IUPAC5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)cc1Oc1ccc(N)cc1C#N
InChIInChI=1S/C17H18N2O/c1-11(2)13-5-4-12(3)17(9-13)20-16-7-6-15(19)8-14(16)10-18/h4-9,11H,19H2,1-3H3
InChIKeyRWADEJIGSHMGNU-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.36
Rot. Bonds3

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

5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile (PubChem CID 63458751) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
PubChem CID63458751
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
SMILESCc1ccc(C(C)C)cc1Oc1ccc(N)cc1C#N
InChIInChI=1S/C17H18N2O/c1-11(2)13-5-4-12(3)17(9-13)20-16-7-6-15(19)8-14(16)10-18/h4-9,11H,19H2,1-3H3
InChIKeyRWADEJIGSHMGNU-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-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 61296742
5-amino-2-(2,3,5-trimethylphenoxy)benzonitrile
CID 61297479
2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355
4-methyl-3-(4-propan-2-ylphenoxy)aniline
CID 155433623
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
5-amino-6-(2-methyl-5-propan-2-ylphenoxy)pyridine-3-carbonitrile
CID 103469664
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-(2-methyl-5-propan-2-ylphenoxy)pyrimidine-4-carbonitrile
CID 107545835
2-bromo-6-(2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 114881626
ethane;2-methyl-5-propan-2-ylbenzonitrile
CID 177048895
5-amino-2-(3-methylpyrazin-2-yl)oxybenzonitrile
CID 83062806
5-methyl-6-(2-methyl-5-propan-2-ylphenoxy)pyridin-3-amine
CID 62476910

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile?
The IUPAC name of 5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile (CID 63458751) is 5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile is Cc1ccc(C(C)C)cc1Oc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile?
The InChIKey is RWADEJIGSHMGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11(2)13-5-4-12(3)17(9-13)20-16-7-6-15(19)8-14(16)10-18/h4-9,11H,19H2,1-3H3.
What are the key properties of 5-amino-2-(2-methyl-5-propan-2-ylphenoxy)benzonitrile?
5-amino-2-(2-methyl-5-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-(2-methyl-5-propan-2-ylphenoxy)benzonitrile is sourced from PubChem (CID 63458751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).