3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile

C11H19BrN2 — CID 64997927

IUPAC3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile
SMILESCCC(CBr)CN(CCC#N)C1CC1
InChIInChI=1S/C11H19BrN2/c1-2-10(8-12)9-14(7-3-6-13)11-4-5-11/h10-11H,2-5,7-9H2,1H3
InChIKeyCODLKGNQHUOQIM-UHFFFAOYSA-N
MW259.19 g/mol
LogP2.79
Rot. Bonds7

About 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile

3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile (PubChem CID 64997927) has the molecular formula C11H19BrN2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile
PubChem CID64997927
Molecular FormulaC11H19BrN2
Molecular Weight259.19 g/mol
Exact Mass258.07
IUPAC Name3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile
SMILESCCC(CBr)CN(CCC#N)C1CC1
InChIInChI=1S/C11H19BrN2/c1-2-10(8-12)9-14(7-3-6-13)11-4-5-11/h10-11H,2-5,7-9H2,1H3
InChIKeyCODLKGNQHUOQIM-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile 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-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile (CID 64997927) is 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile is CCC(CBr)CN(CCC#N)C1CC1.
What is the InChIKey of 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile?
The InChIKey is CODLKGNQHUOQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2/c1-2-10(8-12)9-14(7-3-6-13)11-4-5-11/h10-11H,2-5,7-9H2,1H3.
What are the key properties of 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile?
3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile has a molecular weight of 259.19 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)butyl-cyclopropylamino]propanenitrile is sourced from PubChem (CID 64997927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).