3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile

C9H17BrN2O — CID 112561463

IUPAC3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC(O)CBr
InChIInChI=1S/C9H17BrN2O/c1-8(2)12(5-3-4-11)7-9(13)6-10/h8-9,13H,3,5-7H2,1-2H3
InChIKeyKUOBICHFAMRHIR-UHFFFAOYSA-N
MW249.15 g/mol
LogP1.37
Rot. Bonds6

About 3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile

3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile (PubChem CID 112561463) has the molecular formula C9H17BrN2O and a molecular weight of 249.15 g/mol. Its IUPAC name is 3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile
PubChem CID112561463
Molecular FormulaC9H17BrN2O
Molecular Weight249.15 g/mol
Exact Mass248.05
IUPAC Name3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC(O)CBr
InChIInChI=1S/C9H17BrN2O/c1-8(2)12(5-3-4-11)7-9(13)6-10/h8-9,13H,3,5-7H2,1-2H3
InChIKeyKUOBICHFAMRHIR-UHFFFAOYSA-N
XLogP1.37
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 51.37
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)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile (CID 112561463) is 3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)CC(O)CBr.
What is the InChIKey of 3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile?
The InChIKey is KUOBICHFAMRHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O/c1-8(2)12(5-3-4-11)7-9(13)6-10/h8-9,13H,3,5-7H2,1-2H3.
What are the key properties of 3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile?
3-[(3-bromo-2-hydroxypropyl)-propan-2-ylamino]propanenitrile has a molecular weight of 249.15 g/mol, XLogP of 1.37, 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)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 112561463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).