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

C12H13N2+ — CID 121232150

IUPAC(3-pyridin-1-ium-1-ylphenyl)methanamine
SMILESNCc1cccc(-[n+]2ccccc2)c1
InChIInChI=1S/C12H13N2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14/h1-9H,10,13H2/q+1
InChIKeyVXCHWXPVVFHKKN-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.42
Rot. Bonds2

About (3-pyridin-1-ium-1-ylphenyl)methanamine

(3-pyridin-1-ium-1-ylphenyl)methanamine (PubChem CID 121232150) has the molecular formula C12H13N2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is (3-pyridin-1-ium-1-ylphenyl)methanamine.

Molecular Properties

Compound Name(3-pyridin-1-ium-1-ylphenyl)methanamine
PubChem CID121232150
Molecular FormulaC12H13N2+
Molecular Weight185.25 g/mol
Exact Mass185.11
IUPAC Name(3-pyridin-1-ium-1-ylphenyl)methanamine
SMILESNCc1cccc(-[n+]2ccccc2)c1
InChIInChI=1S/C12H13N2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14/h1-9H,10,13H2/q+1
InChIKeyVXCHWXPVVFHKKN-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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Related Compounds

(3-pyridin-1-ium-1-ylphenyl)methanamine chloride
CID 121232149
(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate
CID 121232152
(4-pyridin-1-ium-1-ylphenyl)methanamine
CID 54776304
(4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride
CID 169432918
1-(3-propylphenyl)pyridin-1-ium
CID 54173380
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
phenylmethanamine
CID 19864074
1-(3-benzylphenyl)-4-[1-(3-benzylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 122471075
phenylmethanamine;dodecahydrobromide
CID 175510511
phenylmethanamine;titanium(2+)
CID 21287655
phenylmethanamine;trihydrobromide
CID 175177372
sodium phenylmethanamine
CID 172793696

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-1-ium-1-ylphenyl)methanamine?
The IUPAC name of (3-pyridin-1-ium-1-ylphenyl)methanamine (CID 121232150) is (3-pyridin-1-ium-1-ylphenyl)methanamine.
What is the SMILES notation for (3-pyridin-1-ium-1-ylphenyl)methanamine?
The canonical SMILES for (3-pyridin-1-ium-1-ylphenyl)methanamine is NCc1cccc(-[n+]2ccccc2)c1.
What is the InChIKey of (3-pyridin-1-ium-1-ylphenyl)methanamine?
The InChIKey is VXCHWXPVVFHKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14/h1-9H,10,13H2/q+1.
What are the key properties of (3-pyridin-1-ium-1-ylphenyl)methanamine?
(3-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 (3-pyridin-1-ium-1-ylphenyl)methanamine is sourced from PubChem (CID 121232150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).