4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile

C15H15N3O — CID 104711379

IUPAC4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2cc(C#N)ccc2N)cc1
InChIInChI=1S/C15H15N3O/c1-19-13-5-2-11(3-6-13)10-18-15-8-12(9-16)4-7-14(15)17/h2-8,18H,10,17H2,1H3
InChIKeyAUNCDZYJVPOADG-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.76
Rot. Bonds4

About 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile

4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile (PubChem CID 104711379) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
PubChem CID104711379
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2cc(C#N)ccc2N)cc1
InChIInChI=1S/C15H15N3O/c1-19-13-5-2-11(3-6-13)10-18-15-8-12(9-16)4-7-14(15)17/h2-8,18H,10,17H2,1H3
InChIKeyAUNCDZYJVPOADG-UHFFFAOYSA-N
XLogP2.76
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
4-bromo-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343343
4-[(2-amino-5-fluoroanilino)methyl]benzonitrile
CID 62377489
2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126731
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
CID 174921952
4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile
CID 122184594
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 113444132
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
N-(2-amino-5-cyanophenyl)formamide;3,4-dimethoxy-N-[(4-methylphenyl)methyl]aniline
CID 143026739
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
CID 43517989
1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile (CID 104711379) is 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile is COc1ccc(CNc2cc(C#N)ccc2N)cc1.
What is the InChIKey of 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is AUNCDZYJVPOADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-19-13-5-2-11(3-6-13)10-18-15-8-12(9-16)4-7-14(15)17/h2-8,18H,10,17H2,1H3.
What are the key properties of 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile?
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 104711379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).