5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol

C13H15N2O2+ — CID 7282837

IUPAC5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol
SMILESCOc1ccc(CNc2cccc[nH+]2)c(O)c1
InChIInChI=1S/C13H14N2O2/c1-17-11-6-5-10(12(16)8-11)9-15-13-4-2-3-7-14-13/h2-8,16H,9H2,1H3,(H,14,15)/p+1
InChIKeyOLSHIGRVCLMZIR-UHFFFAOYSA-O
MW231.28 g/mol
LogP1.83
Rot. Bonds4

About 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol

5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol (PubChem CID 7282837) has the molecular formula C13H15N2O2+ and a molecular weight of 231.28 g/mol. Its IUPAC name is 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol
PubChem CID7282837
Molecular FormulaC13H15N2O2+
Molecular Weight231.28 g/mol
Exact Mass231.11
IUPAC Name5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol
SMILESCOc1ccc(CNc2cccc[nH+]2)c(O)c1
InChIInChI=1S/C13H14N2O2/c1-17-11-6-5-10(12(16)8-11)9-15-13-4-2-3-7-14-13/h2-8,16H,9H2,1H3,(H,14,15)/p+1
InChIKeyOLSHIGRVCLMZIR-UHFFFAOYSA-O
XLogP1.83
TPSA55.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol
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2-[(2,4-dimethoxyanilino)methyl]-5-methoxyphenol
CID 61268572
2-(ethylaminomethyl)-5-methoxyphenol
CID 39257600
2-[(3-bromoanilino)methyl]-5-methoxyphenol
CID 61267663
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
5-methoxy-2-[(2,4,6-trichloroanilino)methyl]phenol
CID 63425254
2-[(3-chloro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61268573
5-methoxy-2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 61262143
2-[(2,5-dimethylanilino)methyl]-5-methoxyphenol
CID 61267847
N-[(2-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 89189876
2-[[(2-chlorophenyl)methylamino]methyl]-5-methoxyphenol
CID 61268747

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol?
The IUPAC name of 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol (CID 7282837) is 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol.
What is the SMILES notation for 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol?
The canonical SMILES for 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol is COc1ccc(CNc2cccc[nH+]2)c(O)c1.
What is the InChIKey of 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol?
The InChIKey is OLSHIGRVCLMZIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O2/c1-17-11-6-5-10(12(16)8-11)9-15-13-4-2-3-7-14-13/h2-8,16H,9H2,1H3,(H,14,15)/p+1.
What are the key properties of 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol?
5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol has a molecular weight of 231.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol is sourced from PubChem (CID 7282837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).