2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol

C14H16BrN2O2+ — CID 6920874

IUPAC2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2[nH+]cc(Br)cc2C)c1O
InChIInChI=1S/C14H15BrN2O2/c1-9-6-11(15)8-17-14(9)16-7-10-4-3-5-12(19-2)13(10)18/h3-6,8,18H,7H2,1-2H3,(H,16,17)/p+1
InChIKeyRJTZOEADNWAFNJ-UHFFFAOYSA-O
MW324.20 g/mol
LogP2.90
Rot. Bonds4

About 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol

2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol (PubChem CID 6920874) has the molecular formula C14H16BrN2O2+ and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol
PubChem CID6920874
Molecular FormulaC14H16BrN2O2+
Molecular Weight324.20 g/mol
Exact Mass323.04
IUPAC Name2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2[nH+]cc(Br)cc2C)c1O
InChIInChI=1S/C14H15BrN2O2/c1-9-6-11(15)8-17-14(9)16-7-10-4-3-5-12(19-2)13(10)18/h3-6,8,18H,7H2,1-2H3,(H,16,17)/p+1
InChIKeyRJTZOEADNWAFNJ-UHFFFAOYSA-O
XLogP2.90
TPSA55.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.90
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-[[(3,5-dibromo-2-pyridinyl)amino]methyl]-6-methoxyphenol
CID 662389
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol
CID 115951586
2-[(2-chloro-6-methylanilino)methyl]-6-methoxyphenol
CID 51047338
2-[(4-bromo-2-chloroanilino)methyl]-6-methoxyphenol
CID 43347281
2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol
CID 6950881
2-[(2,5-dichloro-4-methylanilino)methyl]-6-methoxyphenol
CID 104726382
2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol
CID 60944433
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
CID 115951587
2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
CID 102852747
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
2-methoxy-6-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 83310077
2-methoxy-6-[(thiophen-3-ylamino)methyl]phenol
CID 66351207

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol (CID 6920874) is 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol is COc1cccc(CNc2[nH+]cc(Br)cc2C)c1O.
What is the InChIKey of 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol?
The InChIKey is RJTZOEADNWAFNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-6-11(15)8-17-14(9)16-7-10-4-3-5-12(19-2)13(10)18/h3-6,8,18H,7H2,1-2H3,(H,16,17)/p+1.
What are the key properties of 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol?
2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol has a molecular weight of 324.20 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 6920874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).