2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline

C11H15N2+ — CID 134843249

IUPAC2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline
SMILESNc1ccccc1C=[N+]1CCCC1
InChIInChI=1S/C11H14N2/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6,9,12H,3-4,7-8H2/p+1
InChIKeyZMXCLXPGKWHPKW-UHFFFAOYSA-O
MW175.26 g/mol
LogP1.49
Rot. Bonds1

About 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline

2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline (PubChem CID 134843249) has the molecular formula C11H15N2+ and a molecular weight of 175.26 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline.

Molecular Properties

Compound Name2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline
PubChem CID134843249
Molecular FormulaC11H15N2+
Molecular Weight175.26 g/mol
Exact Mass175.12
IUPAC Name2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline
SMILESNc1ccccc1C=[N+]1CCCC1
InChIInChI=1S/C11H14N2/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6,9,12H,3-4,7-8H2/p+1
InChIKeyZMXCLXPGKWHPKW-UHFFFAOYSA-O
XLogP1.49
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline?
The IUPAC name of 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline (CID 134843249) is 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline.
What is the SMILES notation for 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline?
The canonical SMILES for 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline is Nc1ccccc1C=[N+]1CCCC1.
What is the InChIKey of 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline?
The InChIKey is ZMXCLXPGKWHPKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N2/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6,9,12H,3-4,7-8H2/p+1.
What are the key properties of 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline?
2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline has a molecular weight of 175.26 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ium-1-ylidenemethyl)aniline is sourced from PubChem (CID 134843249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).