4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile

C12H15N3 — CID 103070435

IUPAC4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile
SMILESC=C(CN)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N3/c1-10(7-13)9-15(2)12-5-3-11(8-14)4-6-12/h3-6H,1,7,9,13H2,2H3
InChIKeyNCRJBXCJFUCVAR-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.51
Rot. Bonds4

About 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile

4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile (PubChem CID 103070435) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile
PubChem CID103070435
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile
SMILESC=C(CN)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H15N3/c1-10(7-13)9-15(2)12-5-3-11(8-14)4-6-12/h3-6H,1,7,9,13H2,2H3
InChIKeyNCRJBXCJFUCVAR-UHFFFAOYSA-N
XLogP1.51
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.51
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-[methyl-[2-(methylaminomethyl)prop-2-enyl]amino]benzonitrile
CID 103070433
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
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-tert-butyl-2-(4-cyano-N-methylanilino)acetamide
CID 60724445
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
4-[but-2-enyl(methyl)amino]benzonitrile
CID 76979859
2-amino-3-(4-cyano-N-methylanilino)propanoic acid
CID 65475959
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982058

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile?
The IUPAC name of 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile (CID 103070435) is 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile is C=C(CN)CN(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile?
The InChIKey is NCRJBXCJFUCVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-10(7-13)9-15(2)12-5-3-11(8-14)4-6-12/h3-6H,1,7,9,13H2,2H3.
What are the key properties of 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile?
4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile is sourced from PubChem (CID 103070435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).