2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile

C16H14N4 — CID 115499440

IUPAC2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1ccc(N)c(C#N)c1
InChIInChI=1S/C16H14N4/c1-20(11-13-4-2-3-12(7-13)9-17)15-5-6-16(19)14(8-15)10-18/h2-8H,11,19H2,1H3
InChIKeyTZHYGDLYSFJOFT-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.65
Rot. Bonds3

About 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile

2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile (PubChem CID 115499440) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
PubChem CID115499440
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1ccc(N)c(C#N)c1
InChIInChI=1S/C16H14N4/c1-20(11-13-4-2-3-12(7-13)9-17)15-5-6-16(19)14(8-15)10-18/h2-8H,11,19H2,1H3
InChIKeyTZHYGDLYSFJOFT-UHFFFAOYSA-N
XLogP2.65
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile
CID 63675919
2-amino-5-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 113323849
2-amino-5-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 67884103
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[(3-amino-4-bromophenyl)methyl-methylamino]benzonitrile
CID 115557175
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
CID 115499199
3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
CID 83119462
3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid
CID 115934917
2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile
CID 115499202
3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile
CID 103938713
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile (CID 115499440) is 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile is CN(Cc1cccc(C#N)c1)c1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile?
The InChIKey is TZHYGDLYSFJOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-20(11-13-4-2-3-12(7-13)9-17)15-5-6-16(19)14(8-15)10-18/h2-8H,11,19H2,1H3.
What are the key properties of 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile?
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile has a molecular weight of 262.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 115499440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).