3-[5-hydroxypentyl(methyl)amino]propanenitrile

C9H18N2O — CID 62227658

IUPAC3-[5-hydroxypentyl(methyl)amino]propanenitrile
SMILESCN(CCC#N)CCCCCO
InChIInChI=1S/C9H18N2O/c1-11(8-5-6-10)7-3-2-4-9-12/h12H,2-5,7-9H2,1H3
InChIKeyRAGGRLGUNIIRPU-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.99
Rot. Bonds7

About 3-[5-hydroxypentyl(methyl)amino]propanenitrile

3-[5-hydroxypentyl(methyl)amino]propanenitrile (PubChem CID 62227658) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-[5-hydroxypentyl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[5-hydroxypentyl(methyl)amino]propanenitrile
PubChem CID62227658
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-[5-hydroxypentyl(methyl)amino]propanenitrile
SMILESCN(CCC#N)CCCCCO
InChIInChI=1S/C9H18N2O/c1-11(8-5-6-10)7-3-2-4-9-12/h12H,2-5,7-9H2,1H3
InChIKeyRAGGRLGUNIIRPU-UHFFFAOYSA-N
XLogP0.99
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.99
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(methyl)amino]propanenitrile?
The IUPAC name of 3-[5-hydroxypentyl(methyl)amino]propanenitrile (CID 62227658) is 3-[5-hydroxypentyl(methyl)amino]propanenitrile.
What is the SMILES notation for 3-[5-hydroxypentyl(methyl)amino]propanenitrile?
The canonical SMILES for 3-[5-hydroxypentyl(methyl)amino]propanenitrile is CN(CCC#N)CCCCCO.
What is the InChIKey of 3-[5-hydroxypentyl(methyl)amino]propanenitrile?
The InChIKey is RAGGRLGUNIIRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-11(8-5-6-10)7-3-2-4-9-12/h12H,2-5,7-9H2,1H3.
What are the key properties of 3-[5-hydroxypentyl(methyl)amino]propanenitrile?
3-[5-hydroxypentyl(methyl)amino]propanenitrile has a molecular weight of 170.26 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxypentyl(methyl)amino]propanenitrile is sourced from PubChem (CID 62227658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).