2-(3-amino-5-methoxyanilino)benzonitrile

C14H13N3O — CID 80721669

IUPAC2-(3-amino-5-methoxyanilino)benzonitrile
SMILESCOc1cc(N)cc(Nc2ccccc2C#N)c1
InChIInChI=1S/C14H13N3O/c1-18-13-7-11(16)6-12(8-13)17-14-5-3-2-4-10(14)9-15/h2-8,17H,16H2,1H3
InChIKeySXPMEZTWVDQLIC-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.89
Rot. Bonds3

About 2-(3-amino-5-methoxyanilino)benzonitrile

2-(3-amino-5-methoxyanilino)benzonitrile (PubChem CID 80721669) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-(3-amino-5-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name2-(3-amino-5-methoxyanilino)benzonitrile
PubChem CID80721669
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-(3-amino-5-methoxyanilino)benzonitrile
SMILESCOc1cc(N)cc(Nc2ccccc2C#N)c1
InChIInChI=1S/C14H13N3O/c1-18-13-7-11(16)6-12(8-13)17-14-5-3-2-4-10(14)9-15/h2-8,17H,16H2,1H3
InChIKeySXPMEZTWVDQLIC-UHFFFAOYSA-N
XLogP2.89
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.89
H-Bond Donors ≤ 52
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 2-(3-amino-5-methoxyanilino)benzonitrile?
The IUPAC name of 2-(3-amino-5-methoxyanilino)benzonitrile (CID 80721669) is 2-(3-amino-5-methoxyanilino)benzonitrile.
What is the SMILES notation for 2-(3-amino-5-methoxyanilino)benzonitrile?
The canonical SMILES for 2-(3-amino-5-methoxyanilino)benzonitrile is COc1cc(N)cc(Nc2ccccc2C#N)c1.
What is the InChIKey of 2-(3-amino-5-methoxyanilino)benzonitrile?
The InChIKey is SXPMEZTWVDQLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-18-13-7-11(16)6-12(8-13)17-14-5-3-2-4-10(14)9-15/h2-8,17H,16H2,1H3.
What are the key properties of 2-(3-amino-5-methoxyanilino)benzonitrile?
2-(3-amino-5-methoxyanilino)benzonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methoxyanilino)benzonitrile is sourced from PubChem (CID 80721669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).