4-aminobutyl(oxido)azanium

C4H12N2O — CID 141252674

IUPAC4-aminobutyl(oxido)azanium
SMILESNCCCC[NH2+][O-]
InChIInChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h1-6H2
InChIKeyLFHZXAAVPZWZOM-UHFFFAOYSA-N
MW104.15 g/mol
LogP-1.21
Rot. Bonds4

About 4-aminobutyl(oxido)azanium

4-aminobutyl(oxido)azanium (PubChem CID 141252674) has the molecular formula C4H12N2O and a molecular weight of 104.15 g/mol. Its IUPAC name is 4-aminobutyl(oxido)azanium.

Molecular Properties

Compound Name4-aminobutyl(oxido)azanium
PubChem CID141252674
Molecular FormulaC4H12N2O
Molecular Weight104.15 g/mol
Exact Mass104.09
IUPAC Name4-aminobutyl(oxido)azanium
SMILESNCCCC[NH2+][O-]
InChIInChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h1-6H2
InChIKeyLFHZXAAVPZWZOM-UHFFFAOYSA-N
XLogP-1.21
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-aminobutyl(oxido)azanium?
The IUPAC name of 4-aminobutyl(oxido)azanium (CID 141252674) is 4-aminobutyl(oxido)azanium.
What is the SMILES notation for 4-aminobutyl(oxido)azanium?
The canonical SMILES for 4-aminobutyl(oxido)azanium is NCCCC[NH2+][O-].
What is the InChIKey of 4-aminobutyl(oxido)azanium?
The InChIKey is LFHZXAAVPZWZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h1-6H2.
What are the key properties of 4-aminobutyl(oxido)azanium?
4-aminobutyl(oxido)azanium has a molecular weight of 104.15 g/mol, XLogP of -1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl(oxido)azanium is sourced from PubChem (CID 141252674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).