3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile

C8H15BrN2O — CID 112561448

IUPAC3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)CC(O)CBr
InChIInChI=1S/C8H15BrN2O/c1-7(4-10)5-11(2)6-8(12)3-9/h7-8,12H,3,5-6H2,1-2H3
InChIKeyYKFKSZBVKTYDJE-UHFFFAOYSA-N
MW235.12 g/mol
LogP0.83
Rot. Bonds5

About 3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile

3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile (PubChem CID 112561448) has the molecular formula C8H15BrN2O and a molecular weight of 235.12 g/mol. Its IUPAC name is 3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile
PubChem CID112561448
Molecular FormulaC8H15BrN2O
Molecular Weight235.12 g/mol
Exact Mass234.04
IUPAC Name3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)CC(O)CBr
InChIInChI=1S/C8H15BrN2O/c1-7(4-10)5-11(2)6-8(12)3-9/h7-8,12H,3,5-6H2,1-2H3
InChIKeyYKFKSZBVKTYDJE-UHFFFAOYSA-N
XLogP0.83
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxypropyl)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile (CID 112561448) is 3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)CC(O)CBr.
What is the InChIKey of 3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile?
The InChIKey is YKFKSZBVKTYDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN2O/c1-7(4-10)5-11(2)6-8(12)3-9/h7-8,12H,3,5-6H2,1-2H3.
What are the key properties of 3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile?
3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile has a molecular weight of 235.12 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 112561448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).