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

C9H15BrN2O — CID 112561465

IUPAC3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile
SMILESN#CCCN(CC(O)CBr)C1CC1
InChIInChI=1S/C9H15BrN2O/c10-6-9(13)7-12(5-1-4-11)8-2-3-8/h8-9,13H,1-3,5-7H2
InChIKeyOHWHLDSYVSQANG-UHFFFAOYSA-N
MW247.14 g/mol
LogP1.12
Rot. Bonds6

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

3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile (PubChem CID 112561465) has the molecular formula C9H15BrN2O and a molecular weight of 247.14 g/mol. Its IUPAC name is 3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile
PubChem CID112561465
Molecular FormulaC9H15BrN2O
Molecular Weight247.14 g/mol
Exact Mass246.04
IUPAC Name3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile
SMILESN#CCCN(CC(O)CBr)C1CC1
InChIInChI=1S/C9H15BrN2O/c10-6-9(13)7-12(5-1-4-11)8-2-3-8/h8-9,13H,1-3,5-7H2
InChIKeyOHWHLDSYVSQANG-UHFFFAOYSA-N
XLogP1.12
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-Bromo-2-hydroxypropyl)-methylamino]propanenitrile
CID 112561121
2-[(3-Bromo-2-hydroxypropyl)-(cyanomethyl)amino]acetonitrile
CID 112561183
1-Bromo-3-[cyclopropyl(ethyl)amino]propan-2-ol
CID 112561231
1-Bromo-3-[cyclopropyl(methyl)amino]propan-2-ol
CID 112561232
1-Bromo-3-[cyclopropyl(propyl)amino]propan-2-ol
CID 112561238
1-Bromo-3-[butyl(cyclopropyl)amino]propan-2-ol
CID 112561399
3-[(3-Bromo-2-hydroxypropyl)-ethylamino]propanenitrile
CID 112561446
3-[(3-Bromo-2-hydroxypropyl)-methylamino]-2-methylpropanenitrile
CID 112561448
1-Bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol
CID 112561451
3-[(3-Bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile
CID 112561463
3-[(3-Bromo-2-hydroxypropyl)-methylamino]butanenitrile
CID 112561654

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile (CID 112561465) is 3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile is N#CCCN(CC(O)CBr)C1CC1.
What is the InChIKey of 3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile?
The InChIKey is OHWHLDSYVSQANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O/c10-6-9(13)7-12(5-1-4-11)8-2-3-8/h8-9,13H,1-3,5-7H2.
What are the key properties of 3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile?
3-[(3-bromo-2-hydroxypropyl)-cyclopropylamino]propanenitrile has a molecular weight of 247.14 g/mol, XLogP of 1.12, 6 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)-cyclopropylamino]propanenitrile is sourced from PubChem (CID 112561465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).