3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile

C12H24N2O — CID 62228233

IUPAC3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CCCCCO
InChIInChI=1S/C12H24N2O/c1-12(2)11-14(9-6-7-13)8-4-3-5-10-15/h12,15H,3-6,8-11H2,1-2H3
InChIKeyCHPSHNLTACRUSE-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.02
Rot. Bonds9

About 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile

3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile (PubChem CID 62228233) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile
PubChem CID62228233
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CCCCCO
InChIInChI=1S/C12H24N2O/c1-12(2)11-14(9-6-7-13)8-4-3-5-10-15/h12,15H,3-6,8-11H2,1-2H3
InChIKeyCHPSHNLTACRUSE-UHFFFAOYSA-N
XLogP2.02
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile (CID 62228233) is 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)CCCCCO.
What is the InChIKey of 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile?
The InChIKey is CHPSHNLTACRUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-12(2)11-14(9-6-7-13)8-4-3-5-10-15/h12,15H,3-6,8-11H2,1-2H3.
What are the key properties of 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile?
3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile has a molecular weight of 212.34 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxypentyl(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 62228233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).