4-(4-hydroxybutylamino)butanenitrile

C8H16N2O — CID 106841625

IUPAC4-(4-hydroxybutylamino)butanenitrile
SMILESN#CCCCNCCCCO
InChIInChI=1S/C8H16N2O/c9-5-1-2-6-10-7-3-4-8-11/h10-11H,1-4,6-8H2
InChIKeySDAINCKNSLIXFQ-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.65
Rot. Bonds7

About 4-(4-hydroxybutylamino)butanenitrile

4-(4-hydroxybutylamino)butanenitrile (PubChem CID 106841625) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 4-(4-hydroxybutylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-hydroxybutylamino)butanenitrile
PubChem CID106841625
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name4-(4-hydroxybutylamino)butanenitrile
SMILESN#CCCCNCCCCO
InChIInChI=1S/C8H16N2O/c9-5-1-2-6-10-7-3-4-8-11/h10-11H,1-4,6-8H2
InChIKeySDAINCKNSLIXFQ-UHFFFAOYSA-N
XLogP0.65
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.65
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 4-(4-hydroxybutylamino)butanenitrile?
The IUPAC name of 4-(4-hydroxybutylamino)butanenitrile (CID 106841625) is 4-(4-hydroxybutylamino)butanenitrile.
What is the SMILES notation for 4-(4-hydroxybutylamino)butanenitrile?
The canonical SMILES for 4-(4-hydroxybutylamino)butanenitrile is N#CCCCNCCCCO.
What is the InChIKey of 4-(4-hydroxybutylamino)butanenitrile?
The InChIKey is SDAINCKNSLIXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c9-5-1-2-6-10-7-3-4-8-11/h10-11H,1-4,6-8H2.
What are the key properties of 4-(4-hydroxybutylamino)butanenitrile?
4-(4-hydroxybutylamino)butanenitrile has a molecular weight of 156.23 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutylamino)butanenitrile is sourced from PubChem (CID 106841625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).