(4-pyridin-1-ium-1-ylphenyl)methanamine

C12H13N2+ — CID 54776304

IUPAC(4-pyridin-1-ium-1-ylphenyl)methanamine
SMILESNCc1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C12H13N2/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14/h1-9H,10,13H2/q+1
InChIKeyZTMFIWMLLGZIMR-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.42
Rot. Bonds2

About (4-pyridin-1-ium-1-ylphenyl)methanamine

(4-pyridin-1-ium-1-ylphenyl)methanamine (PubChem CID 54776304) has the molecular formula C12H13N2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is (4-pyridin-1-ium-1-ylphenyl)methanamine.

Molecular Properties

Compound Name(4-pyridin-1-ium-1-ylphenyl)methanamine
PubChem CID54776304
Molecular FormulaC12H13N2+
Molecular Weight185.25 g/mol
Exact Mass185.11
IUPAC Name(4-pyridin-1-ium-1-ylphenyl)methanamine
SMILESNCc1ccc(-[n+]2ccccc2)cc1
InChIInChI=1S/C12H13N2/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14/h1-9H,10,13H2/q+1
InChIKeyZTMFIWMLLGZIMR-UHFFFAOYSA-N
XLogP1.42
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-1-ium-1-ylphenyl)methanamine?
The IUPAC name of (4-pyridin-1-ium-1-ylphenyl)methanamine (CID 54776304) is (4-pyridin-1-ium-1-ylphenyl)methanamine.
What is the SMILES notation for (4-pyridin-1-ium-1-ylphenyl)methanamine?
The canonical SMILES for (4-pyridin-1-ium-1-ylphenyl)methanamine is NCc1ccc(-[n+]2ccccc2)cc1.
What is the InChIKey of (4-pyridin-1-ium-1-ylphenyl)methanamine?
The InChIKey is ZTMFIWMLLGZIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14/h1-9H,10,13H2/q+1.
What are the key properties of (4-pyridin-1-ium-1-ylphenyl)methanamine?
(4-pyridin-1-ium-1-ylphenyl)methanamine has a molecular weight of 185.25 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-1-ium-1-ylphenyl)methanamine is sourced from PubChem (CID 54776304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).