3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile

C12H22N2 — CID 52916058

IUPAC3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile
SMILESC=CCN(CC(C)C)C(C#N)C(C)C
InChIInChI=1S/C12H22N2/c1-6-7-14(9-10(2)3)12(8-13)11(4)5/h6,10-12H,1,7,9H2,2-5H3
InChIKeyRJSNITSFZOMMFW-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.68
Rot. Bonds6

About 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile

3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile (PubChem CID 52916058) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile
PubChem CID52916058
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile
SMILESC=CCN(CC(C)C)C(C#N)C(C)C
InChIInChI=1S/C12H22N2/c1-6-7-14(9-10(2)3)12(8-13)11(4)5/h6,10-12H,1,7,9H2,2-5H3
InChIKeyRJSNITSFZOMMFW-UHFFFAOYSA-N
XLogP2.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile?
The IUPAC name of 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile (CID 52916058) is 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile.
What is the SMILES notation for 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile?
The canonical SMILES for 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile is C=CCN(CC(C)C)C(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile?
The InChIKey is RJSNITSFZOMMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-6-7-14(9-10(2)3)12(8-13)11(4)5/h6,10-12H,1,7,9H2,2-5H3.
What are the key properties of 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile?
3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-methylpropyl(prop-2-enyl)amino]butanenitrile is sourced from PubChem (CID 52916058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).