[5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium

C13H15BrN3O2+ — CID 164859234

IUPAC[5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium
SMILESCO[NH2+]c1ncc(Br)cc1OC(C)c1cccnc1
InChIInChI=1S/C13H14BrN3O2/c1-9(10-4-3-5-15-7-10)19-12-6-11(14)8-16-13(12)17-18-2/h3-9H,1-2H3,(H,16,17)/p+1
InChIKeyNWPDALLMXYIQFZ-UHFFFAOYSA-O
MW325.19 g/mol
LogP2.14
Rot. Bonds5

About [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium

[5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium (PubChem CID 164859234) has the molecular formula C13H15BrN3O2+ and a molecular weight of 325.19 g/mol. Its IUPAC name is [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium.

Molecular Properties

Compound Name[5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium
PubChem CID164859234
Molecular FormulaC13H15BrN3O2+
Molecular Weight325.19 g/mol
Exact Mass324.03
IUPAC Name[5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium
SMILESCO[NH2+]c1ncc(Br)cc1OC(C)c1cccnc1
InChIInChI=1S/C13H14BrN3O2/c1-9(10-4-3-5-15-7-10)19-12-6-11(14)8-16-13(12)17-18-2/h3-9H,1-2H3,(H,16,17)/p+1
InChIKeyNWPDALLMXYIQFZ-UHFFFAOYSA-O
XLogP2.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(1-pyridin-3-ylethyl)pyridin-2-amine
CID 43523794
4-bromo-2-methoxy-6-methyl-N-(1-pyridin-3-ylethyl)aniline
CID 54864197
1-(3-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79139230
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81407566
1-(4-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79690838
3-[[5-bromo-3-(1-phenylethoxy)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 146212259
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78950918
3-(1-pyridin-3-ylethoxy)aniline
CID 82036967
5-bromo-3-[1-(3-chlorophenyl)ethoxy]pyridin-2-amine
CID 170429171
3-[(1S)-1-propan-2-yloxyethyl]pyridine
CID 134380003
5-(1-pyridin-3-ylethoxy)naphthalen-1-amine
CID 82037866
5-bromo-2-nitro-3-[(1R)-1-pyridin-4-ylethoxy]pyridine
CID 164859228

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium?
The IUPAC name of [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium (CID 164859234) is [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium.
What is the SMILES notation for [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium?
The canonical SMILES for [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium is CO[NH2+]c1ncc(Br)cc1OC(C)c1cccnc1.
What is the InChIKey of [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium?
The InChIKey is NWPDALLMXYIQFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14BrN3O2/c1-9(10-4-3-5-15-7-10)19-12-6-11(14)8-16-13(12)17-18-2/h3-9H,1-2H3,(H,16,17)/p+1.
What are the key properties of [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium?
[5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium has a molecular weight of 325.19 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(1-pyridin-3-ylethoxy)-2-pyridinyl]-methoxyazanium is sourced from PubChem (CID 164859234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).