3-(2-hydroxyethylamino)propanenitrile

C5H10N2O — CID 12937371

IUPAC3-(2-hydroxyethylamino)propanenitrile
SMILESN#CCCNCCO
InChIInChI=1S/C5H10N2O/c6-2-1-3-7-4-5-8/h7-8H,1,3-5H2
InChIKeyROCLWVMUUOCSKR-UHFFFAOYSA-N
MW114.15 g/mol
LogP-0.52
Rot. Bonds4

About 3-(2-hydroxyethylamino)propanenitrile

3-(2-hydroxyethylamino)propanenitrile (PubChem CID 12937371) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)propanenitrile
PubChem CID12937371
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name3-(2-hydroxyethylamino)propanenitrile
SMILESN#CCCNCCO
InChIInChI=1S/C5H10N2O/c6-2-1-3-7-4-5-8/h7-8H,1,3-5H2
InChIKeyROCLWVMUUOCSKR-UHFFFAOYSA-N
XLogP-0.52
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
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-(2-hydroxyethylamino)propanenitrile?
The IUPAC name of 3-(2-hydroxyethylamino)propanenitrile (CID 12937371) is 3-(2-hydroxyethylamino)propanenitrile.
What is the SMILES notation for 3-(2-hydroxyethylamino)propanenitrile?
The canonical SMILES for 3-(2-hydroxyethylamino)propanenitrile is N#CCCNCCO.
What is the InChIKey of 3-(2-hydroxyethylamino)propanenitrile?
The InChIKey is ROCLWVMUUOCSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c6-2-1-3-7-4-5-8/h7-8H,1,3-5H2.
What are the key properties of 3-(2-hydroxyethylamino)propanenitrile?
3-(2-hydroxyethylamino)propanenitrile has a molecular weight of 114.15 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)propanenitrile is sourced from PubChem (CID 12937371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).