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

C7H13BrN2O — CID 112561121

IUPAC3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile
SMILESCN(CCC#N)CC(O)CBr
InChIInChI=1S/C7H13BrN2O/c1-10(4-2-3-9)6-7(11)5-8/h7,11H,2,4-6H2,1H3
InChIKeyWEGGINCJBDIDDD-UHFFFAOYSA-N
MW221.10 g/mol
LogP0.59
Rot. Bonds5

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

3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile (PubChem CID 112561121) has the molecular formula C7H13BrN2O and a molecular weight of 221.10 g/mol. Its IUPAC name is 3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile
PubChem CID112561121
Molecular FormulaC7H13BrN2O
Molecular Weight221.10 g/mol
Exact Mass220.02
IUPAC Name3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile
SMILESCN(CCC#N)CC(O)CBr
InChIInChI=1S/C7H13BrN2O/c1-10(4-2-3-9)6-7(11)5-8/h7,11H,2,4-6H2,1H3
InChIKeyWEGGINCJBDIDDD-UHFFFAOYSA-N
XLogP0.59
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 50.59
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]propanenitrile?
The IUPAC name of 3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile (CID 112561121) is 3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile is CN(CCC#N)CC(O)CBr.
What is the InChIKey of 3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile?
The InChIKey is WEGGINCJBDIDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O/c1-10(4-2-3-9)6-7(11)5-8/h7,11H,2,4-6H2,1H3.
What are the key properties of 3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile?
3-[(3-bromo-2-hydroxypropyl)-methylamino]propanenitrile has a molecular weight of 221.10 g/mol, XLogP of 0.59, 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]propanenitrile is sourced from PubChem (CID 112561121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).