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

C11H25N2+ — CID 164938804

IUPAC3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine
SMILESCCCC[N+]1(CCCN)CCCC1
InChIInChI=1S/C11H25N2/c1-2-3-8-13(11-6-7-12)9-4-5-10-13/h2-12H2,1H3/q+1
InChIKeyZTSAEYJSGBQJET-UHFFFAOYSA-N
MW185.33 g/mol
LogP1.75
Rot. Bonds6

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

3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine (PubChem CID 164938804) has the molecular formula C11H25N2+ and a molecular weight of 185.33 g/mol. Its IUPAC name is 3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine
PubChem CID164938804
Molecular FormulaC11H25N2+
Molecular Weight185.33 g/mol
Exact Mass185.20
IUPAC Name3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine
SMILESCCCC[N+]1(CCCN)CCCC1
InChIInChI=1S/C11H25N2/c1-2-3-8-13(11-6-7-12)9-4-5-10-13/h2-12H2,1H3/q+1
InChIKeyZTSAEYJSGBQJET-UHFFFAOYSA-N
XLogP1.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710
1-butyl-1-propylpiperidin-1-ium cyanide
CID 171569817
1-octadecyl-1-propylpyrrolidin-1-ium
CID 69390349
1-butyl-1-pentylpiperidin-1-ium fluoride
CID 171571240
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 71247353
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776

Frequently Asked Questions

What is the IUPAC name of 3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine?
The IUPAC name of 3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine (CID 164938804) is 3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine.
What is the SMILES notation for 3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine?
The canonical SMILES for 3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine is CCCC[N+]1(CCCN)CCCC1.
What is the InChIKey of 3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine?
The InChIKey is ZTSAEYJSGBQJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N2/c1-2-3-8-13(11-6-7-12)9-4-5-10-13/h2-12H2,1H3/q+1.
What are the key properties of 3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine?
3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine has a molecular weight of 185.33 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine is sourced from PubChem (CID 164938804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).