4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile

C15H13N3O — CID 2354568

IUPAC4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile
SMILESCOc1ccc(N)cc1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C15H13N3O/c1-19-15-7-6-13(17)8-14(15)18-10-12-4-2-11(9-16)3-5-12/h2-8,10H,17H2,1H3/b18-10+
InChIKeyHDJSHLWUGXULCA-VCHYOVAHSA-N
MW251.29 g/mol
LogP2.90
Rot. Bonds3

About 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile

4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile (PubChem CID 2354568) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile
PubChem CID2354568
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile
SMILESCOc1ccc(N)cc1/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C15H13N3O/c1-19-15-7-6-13(17)8-14(15)18-10-12-4-2-11(9-16)3-5-12/h2-8,10H,17H2,1H3/b18-10+
InChIKeyHDJSHLWUGXULCA-VCHYOVAHSA-N
XLogP2.90
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile (CID 2354568) is 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile is COc1ccc(N)cc1/N=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile?
The InChIKey is HDJSHLWUGXULCA-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H13N3O/c1-19-15-7-6-13(17)8-14(15)18-10-12-4-2-11(9-16)3-5-12/h2-8,10H,17H2,1H3/b18-10+.
What are the key properties of 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile?
4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-methoxyphenyl)iminomethyl]benzonitrile is sourced from PubChem (CID 2354568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).