4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile

C20H16N2O2 — CID 90871272

IUPAC4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile
SMILESCc1ccc(Oc2cc(N)cc(Oc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C20H16N2O2/c1-14-2-6-17(7-3-14)23-19-10-16(22)11-20(12-19)24-18-8-4-15(13-21)5-9-18/h2-12H,22H2,1H3
InChIKeyKULCBTXRPZUQBX-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.03
Rot. Bonds4

About 4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile

4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile (PubChem CID 90871272) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile
PubChem CID90871272
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile
SMILESCc1ccc(Oc2cc(N)cc(Oc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C20H16N2O2/c1-14-2-6-17(7-3-14)23-19-10-16(22)11-20(12-19)24-18-8-4-15(13-21)5-9-18/h2-12H,22H2,1H3
InChIKeyKULCBTXRPZUQBX-UHFFFAOYSA-N
XLogP5.03
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile?
The IUPAC name of 4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile (CID 90871272) is 4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile.
What is the SMILES notation for 4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile?
The canonical SMILES for 4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile is Cc1ccc(Oc2cc(N)cc(Oc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile?
The InChIKey is KULCBTXRPZUQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-14-2-6-17(7-3-14)23-19-10-16(22)11-20(12-19)24-18-8-4-15(13-21)5-9-18/h2-12H,22H2,1H3.
What are the key properties of 4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile?
4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(4-methylphenoxy)phenoxy]benzonitrile is sourced from PubChem (CID 90871272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).