2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride

C13H14BrClN2O — CID 13928

IUPAC2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride
SMILESOC(CNc1ccc(Br)c[nH+]1)c1ccccc1.[Cl-]
InChIInChI=1S/C13H13BrN2O.ClH/c14-11-6-7-13(15-8-11)16-9-12(17)10-4-2-1-3-5-10;/h1-8,12,17H,9H2,(H,15,16);1H
InChIKeyAEYAFLLUOYZNOO-UHFFFAOYSA-N
MW329.63 g/mol
LogP-0.59
Rot. Bonds4

About 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride

2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride (PubChem CID 13928) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride.

Molecular Properties

Compound Name2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride
PubChem CID13928
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride
SMILESOC(CNc1ccc(Br)c[nH+]1)c1ccccc1.[Cl-]
InChIInChI=1S/C13H13BrN2O.ClH/c14-11-6-7-13(15-8-11)16-9-12(17)10-4-2-1-3-5-10;/h1-8,12,17H,9H2,(H,15,16);1H
InChIKeyAEYAFLLUOYZNOO-UHFFFAOYSA-N
XLogP-0.59
TPSA46.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride?
The IUPAC name of 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride (CID 13928) is 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride.
What is the SMILES notation for 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride?
The canonical SMILES for 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride is OC(CNc1ccc(Br)c[nH+]1)c1ccccc1.[Cl-].
What is the InChIKey of 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride?
The InChIKey is AEYAFLLUOYZNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O.ClH/c14-11-6-7-13(15-8-11)16-9-12(17)10-4-2-1-3-5-10;/h1-8,12,17H,9H2,(H,15,16);1H.
What are the key properties of 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride?
2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride has a molecular weight of 329.63 g/mol, XLogP of -0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromopyridin-1-ium-2-yl)amino]-1-phenylethanol chloride is sourced from PubChem (CID 13928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).