1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride

C15H19ClN2O — CID 26189

IUPAC1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride
SMILESCC(NCc1ccc[nH+]c1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C15H18N2O.ClH/c1-12(15(18)14-7-3-2-4-8-14)17-11-13-6-5-9-16-10-13;/h2-10,12,15,17-18H,11H2,1H3;1H
InChIKeyPWJDMJUILAXINW-UHFFFAOYSA-N
MW278.78 g/mol
LogP-1.28
Rot. Bonds5

About 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride

1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride (PubChem CID 26189) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride.

Molecular Properties

Compound Name1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride
PubChem CID26189
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride
SMILESCC(NCc1ccc[nH+]c1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C15H18N2O.ClH/c1-12(15(18)14-7-3-2-4-8-14)17-11-13-6-5-9-16-10-13;/h2-10,12,15,17-18H,11H2,1H3;1H
InChIKeyPWJDMJUILAXINW-UHFFFAOYSA-N
XLogP-1.28
TPSA46.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride?
The IUPAC name of 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride (CID 26189) is 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride.
What is the SMILES notation for 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride?
The canonical SMILES for 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride is CC(NCc1ccc[nH+]c1)C(O)c1ccccc1.[Cl-].
What is the InChIKey of 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride?
The InChIKey is PWJDMJUILAXINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.ClH/c1-12(15(18)14-7-3-2-4-8-14)17-11-13-6-5-9-16-10-13;/h2-10,12,15,17-18H,11H2,1H3;1H.
What are the key properties of 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride?
1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride has a molecular weight of 278.78 g/mol, XLogP of -1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(pyridin-1-ium-3-ylmethylamino)propan-1-ol chloride is sourced from PubChem (CID 26189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).