3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine

C7H16N2O — CID 87263906

IUPAC3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine
SMILESNCCC[N+]1([O-])CCCC1
InChIInChI=1S/C7H16N2O/c8-4-3-7-9(10)5-1-2-6-9/h1-8H2
InChIKeyFCZXDDSKNBYAHH-UHFFFAOYSA-N
MW144.22 g/mol
LogP0.44
Rot. Bonds3

About 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine

3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine (PubChem CID 87263906) has the molecular formula C7H16N2O and a molecular weight of 144.22 g/mol. Its IUPAC name is 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine
PubChem CID87263906
Molecular FormulaC7H16N2O
Molecular Weight144.22 g/mol
Exact Mass144.13
IUPAC Name3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine
SMILESNCCC[N+]1([O-])CCCC1
InChIInChI=1S/C7H16N2O/c8-4-3-7-9(10)5-1-2-6-9/h1-8H2
InChIKeyFCZXDDSKNBYAHH-UHFFFAOYSA-N
XLogP0.44
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine?
The IUPAC name of 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine (CID 87263906) is 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine.
What is the SMILES notation for 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine?
The canonical SMILES for 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine is NCCC[N+]1([O-])CCCC1.
What is the InChIKey of 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine?
The InChIKey is FCZXDDSKNBYAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O/c8-4-3-7-9(10)5-1-2-6-9/h1-8H2.
What are the key properties of 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine?
3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine has a molecular weight of 144.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxidopyrrolidin-1-ium-1-yl)propan-1-amine is sourced from PubChem (CID 87263906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).