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

C12H13ClN2 — CID 121232149

IUPAC(3-pyridin-1-ium-1-ylphenyl)methanamine chloride
SMILESNCc1cccc(-[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C12H13N2.ClH/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14;/h1-9H,10,13H2;1H/q+1;/p-1
InChIKeyGBKHUZOKMBPUFK-UHFFFAOYSA-M
MW220.70 g/mol
LogP-1.57
Rot. Bonds2

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

(3-pyridin-1-ium-1-ylphenyl)methanamine chloride (PubChem CID 121232149) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is (3-pyridin-1-ium-1-ylphenyl)methanamine chloride.

Molecular Properties

Compound Name(3-pyridin-1-ium-1-ylphenyl)methanamine chloride
PubChem CID121232149
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name(3-pyridin-1-ium-1-ylphenyl)methanamine chloride
SMILESNCc1cccc(-[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C12H13N2.ClH/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14;/h1-9H,10,13H2;1H/q+1;/p-1
InChIKeyGBKHUZOKMBPUFK-UHFFFAOYSA-M
XLogP-1.57
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 5-1.57
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
CID 121232150
(3-pyridin-1-ium-1-ylphenyl)methanamine;2,2,2-trifluoroacetate
CID 121232152
(4-pyridin-1-ium-1-ylphenyl)methanamine;chloride;hydrochloride
CID 169432918
(4-pyridin-1-ium-1-ylphenyl)methanamine
CID 54776304
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;titanium(2+)
CID 21287655
phenylmethanamine;dodecahydrobromide
CID 175510511
phenylmethanamine;trihydrobromide
CID 175177372
sodium phenylmethanamine
CID 172793696

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-1-ium-1-ylphenyl)methanamine chloride?
The IUPAC name of (3-pyridin-1-ium-1-ylphenyl)methanamine chloride (CID 121232149) is (3-pyridin-1-ium-1-ylphenyl)methanamine chloride.
What is the SMILES notation for (3-pyridin-1-ium-1-ylphenyl)methanamine chloride?
The canonical SMILES for (3-pyridin-1-ium-1-ylphenyl)methanamine chloride is NCc1cccc(-[n+]2ccccc2)c1.[Cl-].
What is the InChIKey of (3-pyridin-1-ium-1-ylphenyl)methanamine chloride?
The InChIKey is GBKHUZOKMBPUFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2.ClH/c13-10-11-5-4-6-12(9-11)14-7-2-1-3-8-14;/h1-9H,10,13H2;1H/q+1;/p-1.
What are the key properties of (3-pyridin-1-ium-1-ylphenyl)methanamine chloride?
(3-pyridin-1-ium-1-ylphenyl)methanamine chloride has a molecular weight of 220.70 g/mol, XLogP of -1.57, 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 chloride is sourced from PubChem (CID 121232149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).