3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile

C13H25BrN2 — CID 65003883

IUPAC3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(CC)(CC)CBr
InChIInChI=1S/C13H25BrN2/c1-5-13(6-2,10-14)11-16(7-3)9-12(4)8-15/h12H,5-7,9-11H2,1-4H3
InChIKeyAORUYDAHNOVIFD-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.67
Rot. Bonds8

About 3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile

3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 65003883) has the molecular formula C13H25BrN2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile
PubChem CID65003883
Molecular FormulaC13H25BrN2
Molecular Weight289.26 g/mol
Exact Mass288.12
IUPAC Name3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(CC)(CC)CBr
InChIInChI=1S/C13H25BrN2/c1-5-13(6-2,10-14)11-16(7-3)9-12(4)8-15/h12H,5-7,9-11H2,1-4H3
InChIKeyAORUYDAHNOVIFD-UHFFFAOYSA-N
XLogP3.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.67
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-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile (CID 65003883) is 3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)CC(CC)(CC)CBr.
What is the InChIKey of 3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is AORUYDAHNOVIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2/c1-5-13(6-2,10-14)11-16(7-3)9-12(4)8-15/h12H,5-7,9-11H2,1-4H3.
What are the key properties of 3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile?
3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 289.26 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-2-ethylbutyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 65003883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).