3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile

C20H15ClN2O — CID 67572070

IUPAC3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile
SMILESCc1ccc(Oc2ccc(Cl)cc2)c(N)c1-c1cccc(C#N)c1
InChIInChI=1S/C20H15ClN2O/c1-13-5-10-18(24-17-8-6-16(21)7-9-17)20(23)19(13)15-4-2-3-14(11-15)12-22/h2-11H,23H2,1H3
InChIKeyKBBGERPOWSFCOP-UHFFFAOYSA-N
MW334.81 g/mol
LogP5.56
Rot. Bonds3

About 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile

3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile (PubChem CID 67572070) has the molecular formula C20H15ClN2O and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile
PubChem CID67572070
Molecular FormulaC20H15ClN2O
Molecular Weight334.81 g/mol
Exact Mass334.09
IUPAC Name3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile
SMILESCc1ccc(Oc2ccc(Cl)cc2)c(N)c1-c1cccc(C#N)c1
InChIInChI=1S/C20H15ClN2O/c1-13-5-10-18(24-17-8-6-16(21)7-9-17)20(23)19(13)15-4-2-3-14(11-15)12-22/h2-11H,23H2,1H3
InChIKeyKBBGERPOWSFCOP-UHFFFAOYSA-N
XLogP5.56
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.81
LogP ≤ 55.56
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 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile?
The IUPAC name of 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile (CID 67572070) is 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile.
What is the SMILES notation for 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile?
The canonical SMILES for 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile is Cc1ccc(Oc2ccc(Cl)cc2)c(N)c1-c1cccc(C#N)c1.
What is the InChIKey of 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile?
The InChIKey is KBBGERPOWSFCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O/c1-13-5-10-18(24-17-8-6-16(21)7-9-17)20(23)19(13)15-4-2-3-14(11-15)12-22/h2-11H,23H2,1H3.
What are the key properties of 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile?
3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile has a molecular weight of 334.81 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-(4-chlorophenoxy)-6-methylphenyl]benzonitrile is sourced from PubChem (CID 67572070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).