4-(propoxyamino)butanenitrile

C7H14N2O — CID 131026892

IUPAC4-(propoxyamino)butanenitrile
SMILESCCCONCCCC#N
InChIInChI=1S/C7H14N2O/c1-2-7-10-9-6-4-3-5-8/h9H,2-4,6-7H2,1H3
InChIKeyHASQCRNMCKNZIJ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.22
Rot. Bonds6

About 4-(propoxyamino)butanenitrile

4-(propoxyamino)butanenitrile (PubChem CID 131026892) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-(propoxyamino)butanenitrile.

Molecular Properties

Compound Name4-(propoxyamino)butanenitrile
PubChem CID131026892
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name4-(propoxyamino)butanenitrile
SMILESCCCONCCCC#N
InChIInChI=1S/C7H14N2O/c1-2-7-10-9-6-4-3-5-8/h9H,2-4,6-7H2,1H3
InChIKeyHASQCRNMCKNZIJ-UHFFFAOYSA-N
XLogP1.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(propoxyamino)butanenitrile?
The IUPAC name of 4-(propoxyamino)butanenitrile (CID 131026892) is 4-(propoxyamino)butanenitrile.
What is the SMILES notation for 4-(propoxyamino)butanenitrile?
The canonical SMILES for 4-(propoxyamino)butanenitrile is CCCONCCCC#N.
What is the InChIKey of 4-(propoxyamino)butanenitrile?
The InChIKey is HASQCRNMCKNZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c1-2-7-10-9-6-4-3-5-8/h9H,2-4,6-7H2,1H3.
What are the key properties of 4-(propoxyamino)butanenitrile?
4-(propoxyamino)butanenitrile has a molecular weight of 142.20 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propoxyamino)butanenitrile is sourced from PubChem (CID 131026892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).