3-(4-hydroxybutylamino)propanenitrile

C7H14N2O — CID 15726588

IUPAC3-(4-hydroxybutylamino)propanenitrile
SMILESN#CCCNCCCCO
InChIInChI=1S/C7H14N2O/c8-4-3-6-9-5-1-2-7-10/h9-10H,1-3,5-7H2
InChIKeySGBHEGWFEXEUHP-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.26
Rot. Bonds6

About 3-(4-hydroxybutylamino)propanenitrile

3-(4-hydroxybutylamino)propanenitrile (PubChem CID 15726588) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-(4-hydroxybutylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-hydroxybutylamino)propanenitrile
PubChem CID15726588
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name3-(4-hydroxybutylamino)propanenitrile
SMILESN#CCCNCCCCO
InChIInChI=1S/C7H14N2O/c8-4-3-6-9-5-1-2-7-10/h9-10H,1-3,5-7H2
InChIKeySGBHEGWFEXEUHP-UHFFFAOYSA-N
XLogP0.26
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.26
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-(4-hydroxybutylamino)propanenitrile?
The IUPAC name of 3-(4-hydroxybutylamino)propanenitrile (CID 15726588) is 3-(4-hydroxybutylamino)propanenitrile.
What is the SMILES notation for 3-(4-hydroxybutylamino)propanenitrile?
The canonical SMILES for 3-(4-hydroxybutylamino)propanenitrile is N#CCCNCCCCO.
What is the InChIKey of 3-(4-hydroxybutylamino)propanenitrile?
The InChIKey is SGBHEGWFEXEUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c8-4-3-6-9-5-1-2-7-10/h9-10H,1-3,5-7H2.
What are the key properties of 3-(4-hydroxybutylamino)propanenitrile?
3-(4-hydroxybutylamino)propanenitrile has a molecular weight of 142.20 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutylamino)propanenitrile is sourced from PubChem (CID 15726588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).