3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile

C11H19BrN2 — CID 64997929

IUPAC3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile
SMILESCC(C)(CBr)CN(CCC#N)C1CC1
InChIInChI=1S/C11H19BrN2/c1-11(2,8-12)9-14(7-3-6-13)10-4-5-10/h10H,3-5,7-9H2,1-2H3
InChIKeyZHOOSDNPLFPJGT-UHFFFAOYSA-N
MW259.19 g/mol
LogP2.79
Rot. Bonds6

About 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile

3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile (PubChem CID 64997929) has the molecular formula C11H19BrN2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile
PubChem CID64997929
Molecular FormulaC11H19BrN2
Molecular Weight259.19 g/mol
Exact Mass258.07
IUPAC Name3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile
SMILESCC(C)(CBr)CN(CCC#N)C1CC1
InChIInChI=1S/C11H19BrN2/c1-11(2,8-12)9-14(7-3-6-13)10-4-5-10/h10H,3-5,7-9H2,1-2H3
InChIKeyZHOOSDNPLFPJGT-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile (CID 64997929) is 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile is CC(C)(CBr)CN(CCC#N)C1CC1.
What is the InChIKey of 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile?
The InChIKey is ZHOOSDNPLFPJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2/c1-11(2,8-12)9-14(7-3-6-13)10-4-5-10/h10H,3-5,7-9H2,1-2H3.
What are the key properties of 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile?
3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile has a molecular weight of 259.19 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,2-dimethylpropyl)-cyclopropylamino]propanenitrile is sourced from PubChem (CID 64997929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).