3-methyl-1-phenylpyridin-1-ium-2-amine

C12H13N2+ — CID 174842540

IUPAC3-methyl-1-phenylpyridin-1-ium-2-amine
SMILESCc1ccc[n+](-c2ccccc2)c1N
InChIInChI=1S/C12H12N2/c1-10-6-5-9-14(12(10)13)11-7-3-2-4-8-11/h2-9,13H,1H3/p+1
InChIKeyPXKXHZZGGSSEOV-UHFFFAOYSA-O
MW185.25 g/mol
LogP1.85
Rot. Bonds1

About 3-methyl-1-phenylpyridin-1-ium-2-amine

3-methyl-1-phenylpyridin-1-ium-2-amine (PubChem CID 174842540) has the molecular formula C12H13N2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-methyl-1-phenylpyridin-1-ium-2-amine.

Molecular Properties

Compound Name3-methyl-1-phenylpyridin-1-ium-2-amine
PubChem CID174842540
Molecular FormulaC12H13N2+
Molecular Weight185.25 g/mol
Exact Mass185.11
IUPAC Name3-methyl-1-phenylpyridin-1-ium-2-amine
SMILESCc1ccc[n+](-c2ccccc2)c1N
InChIInChI=1S/C12H12N2/c1-10-6-5-9-14(12(10)13)11-7-3-2-4-8-11/h2-9,13H,1H3/p+1
InChIKeyPXKXHZZGGSSEOV-UHFFFAOYSA-O
XLogP1.85
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.85
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-methylpyridin-1-ium-1,2-diamine
CID 4553263
1-phenylpyridin-1-ium-2-amine chloride
CID 175242884
benzene;1,2-xylene
CID 161464493
2-methyl-1-(2-methylphenyl)azecin-1-ium
CID 170930451
2-methoxy-1-phenylpyridin-1-ium
CID 22670943
5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid
CID 69480690
2-methoxy-1-phenylpyridin-1-ium chloride
CID 22670942
1,2-xylene
CID 173422016
4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride
CID 10752856
benzene;1,2,3-trimethylbenzene
CID 159605245
hydrazine;1,2-xylene;dihydrochloride
CID 172851293
19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate
CID 172817998

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylpyridin-1-ium-2-amine?
The IUPAC name of 3-methyl-1-phenylpyridin-1-ium-2-amine (CID 174842540) is 3-methyl-1-phenylpyridin-1-ium-2-amine.
What is the SMILES notation for 3-methyl-1-phenylpyridin-1-ium-2-amine?
The canonical SMILES for 3-methyl-1-phenylpyridin-1-ium-2-amine is Cc1ccc[n+](-c2ccccc2)c1N.
What is the InChIKey of 3-methyl-1-phenylpyridin-1-ium-2-amine?
The InChIKey is PXKXHZZGGSSEOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2/c1-10-6-5-9-14(12(10)13)11-7-3-2-4-8-11/h2-9,13H,1H3/p+1.
What are the key properties of 3-methyl-1-phenylpyridin-1-ium-2-amine?
3-methyl-1-phenylpyridin-1-ium-2-amine has a molecular weight of 185.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylpyridin-1-ium-2-amine is sourced from PubChem (CID 174842540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).