4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile

C24H25N5O2 — CID 171820287

IUPAC4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile
SMILES[H]/N=N/c1cc(C#N)c(NCc2ccc(OC)cc2)c(-c2c(C)ccc(OC)c2C)c1N
InChIInChI=1S/C24H25N5O2/c1-14-5-10-20(31-4)15(2)21(14)22-23(26)19(29-27)11-17(12-25)24(22)28-13-16-6-8-18(30-3)9-7-16/h5-11,27-28H,13,26H2,1-4H3/b29-27+
InChIKeyVXMJMMVHCGUALN-ORIPQNMZSA-N
MW415.50 g/mol
LogP5.72
Rot. Bonds7

About 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile

4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile (PubChem CID 171820287) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile
PubChem CID171820287
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile
SMILES[H]/N=N/c1cc(C#N)c(NCc2ccc(OC)cc2)c(-c2c(C)ccc(OC)c2C)c1N
InChIInChI=1S/C24H25N5O2/c1-14-5-10-20(31-4)15(2)21(14)22-23(26)19(29-27)11-17(12-25)24(22)28-13-16-6-8-18(30-3)9-7-16/h5-11,27-28H,13,26H2,1-4H3/b29-27+
InChIKeyVXMJMMVHCGUALN-ORIPQNMZSA-N
XLogP5.72
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126731
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62308863
2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile
CID 7236723
2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466784
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
3-amino-2-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbonitrile
CID 82816871
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
CID 174921952

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile (CID 171820287) is 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile is [H]/N=N/c1cc(C#N)c(NCc2ccc(OC)cc2)c(-c2c(C)ccc(OC)c2C)c1N.
What is the InChIKey of 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is VXMJMMVHCGUALN-ORIPQNMZSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-14-5-10-20(31-4)15(2)21(14)22-23(26)19(29-27)11-17(12-25)24(22)28-13-16-6-8-18(30-3)9-7-16/h5-11,27-28H,13,26H2,1-4H3/b29-27+.
What are the key properties of 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile?
4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 415.50 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-diazenyl-3-(3-methoxy-2,6-dimethylphenyl)-2-[(4-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 171820287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).