2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile

C17H18N2O — CID 115499738

IUPAC2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
SMILESCc1cc(Oc2ccc(N)c(C#N)c2)ccc1C(C)C
InChIInChI=1S/C17H18N2O/c1-11(2)16-6-4-14(8-12(16)3)20-15-5-7-17(19)13(9-15)10-18/h4-9,11H,19H2,1-3H3
InChIKeyUITFVMYJGNOUJJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.36
Rot. Bonds3

About 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile

2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile (PubChem CID 115499738) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
PubChem CID115499738
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
SMILESCc1cc(Oc2ccc(N)c(C#N)c2)ccc1C(C)C
InChIInChI=1S/C17H18N2O/c1-11(2)16-6-4-14(8-12(16)3)20-15-5-7-17(19)13(9-15)10-18/h4-9,11H,19H2,1-3H3
InChIKeyUITFVMYJGNOUJJ-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

4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
5-amino-6-(3-methyl-4-propan-2-ylphenoxy)pyridine-3-carbonitrile
CID 103469460
4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 115469223
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551
4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
CID 81278641
5-methyl-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 43349562
6-chloro-2-(3-methyl-4-propan-2-ylphenoxy)pyridin-3-amine
CID 115474420
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
2-amino-5-(3-ethylphenoxy)benzonitrile
CID 113324087
5-fluoro-4-methyl-2-(3-methyl-4-propan-2-ylphenoxy)aniline
CID 103590913
5-methyl-2-(3-methyl-4-propan-2-ylphenoxy)pyridin-4-amine
CID 83265567
3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 43657439

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile?
The IUPAC name of 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile (CID 115499738) is 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile.
What is the SMILES notation for 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile?
The canonical SMILES for 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile is Cc1cc(Oc2ccc(N)c(C#N)c2)ccc1C(C)C.
What is the InChIKey of 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile?
The InChIKey is UITFVMYJGNOUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11(2)16-6-4-14(8-12(16)3)20-15-5-7-17(19)13(9-15)10-18/h4-9,11H,19H2,1-3H3.
What are the key properties of 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile?
2-amino-5-(3-methyl-4-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 2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile is sourced from PubChem (CID 115499738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).