5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile

C11H12N4 — CID 61283805

IUPAC5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
SMILESCN(CCC#N)c1ccc(N)cc1C#N
InChIInChI=1S/C11H12N4/c1-15(6-2-5-12)11-4-3-10(14)7-9(11)8-13/h3-4,7H,2,6,14H2,1H3
InChIKeyXMTQBHJHMKEESV-UHFFFAOYSA-N
MW200.25 g/mol
LogP1.49
Rot. Bonds3

About 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile

5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile (PubChem CID 61283805) has the molecular formula C11H12N4 and a molecular weight of 200.25 g/mol. Its IUPAC name is 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
PubChem CID61283805
Molecular FormulaC11H12N4
Molecular Weight200.25 g/mol
Exact Mass200.11
IUPAC Name5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
SMILESCN(CCC#N)c1ccc(N)cc1C#N
InChIInChI=1S/C11H12N4/c1-15(6-2-5-12)11-4-3-10(14)7-9(11)8-13/h3-4,7H,2,6,14H2,1H3
InChIKeyXMTQBHJHMKEESV-UHFFFAOYSA-N
XLogP1.49
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile
CID 107926782
5-amino-2-[ethyl(methyl)amino]benzonitrile
CID 61298190
3-(4-amino-2-iodo-N-methylanilino)propanenitrile
CID 66094757
5-amino-2-[2-cyanoethyl(methyl)amino]-N-methylbenzenesulfonamide
CID 103286583
5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 62862519
2-(4-amino-2-cyano-N-methylanilino)-N,N-dimethylacetamide
CID 61296548
5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 61431148
5-amino-2-[bis(2-chloroethyl)amino]benzonitrile
CID 10515329
5-amino-2-(N-methylanilino)benzonitrile
CID 61285979
3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide
CID 82990189
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
CID 61295595

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile (CID 61283805) is 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile is CN(CCC#N)c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile?
The InChIKey is XMTQBHJHMKEESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4/c1-15(6-2-5-12)11-4-3-10(14)7-9(11)8-13/h3-4,7H,2,6,14H2,1H3.
What are the key properties of 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile?
5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile has a molecular weight of 200.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 61283805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).