4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile

C13H17N3 — CID 103070433

IUPAC4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile
SMILESC=C(CNC)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3/c1-11(9-15-2)10-16(3)13-6-4-12(8-14)5-7-13/h4-7,15H,1,9-10H2,2-3H3
InChIKeyBCMJNTUXLCJMNN-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.77
Rot. Bonds5

About 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile

4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile (PubChem CID 103070433) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile
PubChem CID103070433
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile
SMILESC=C(CNC)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3/c1-11(9-15-2)10-16(3)13-6-4-12(8-14)5-7-13/h4-7,15H,1,9-10H2,2-3H3
InChIKeyBCMJNTUXLCJMNN-UHFFFAOYSA-N
XLogP1.77
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile
CID 103070435
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile
CID 112514381
N-tert-butyl-2-(4-cyano-N-methylanilino)acetamide
CID 60724445
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
propan-2-yl 2-(4-cyano-N-methylanilino)acetate
CID 62971958
N-benzyl-2-(4-cyano-N-methylanilino)acetamide
CID 62982094
N-(4-cyanophenyl)-2-(4-fluoro-N-methylanilino)acetamide
CID 60977237
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
4-[but-2-enyl(methyl)amino]benzonitrile
CID 76979859

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile?
The IUPAC name of 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile (CID 103070433) is 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile.
What is the SMILES notation for 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile?
The canonical SMILES for 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile is C=C(CNC)CN(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile?
The InChIKey is BCMJNTUXLCJMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-11(9-15-2)10-16(3)13-6-4-12(8-14)5-7-13/h4-7,15H,1,9-10H2,2-3H3.
What are the key properties of 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile?
4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile is sourced from PubChem (CID 103070433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).