2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol

C13H15N2O2+ — CID 6950881

IUPAC2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol
SMILESCOc1cccc(CNc2cccc[nH+]2)c1O
InChIInChI=1S/C13H14N2O2/c1-17-11-6-4-5-10(13(11)16)9-15-12-7-2-3-8-14-12/h2-8,16H,9H2,1H3,(H,14,15)/p+1
InChIKeyMBKLXMDLWISXIS-UHFFFAOYSA-O
MW231.28 g/mol
LogP1.83
Rot. Bonds4

About 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol

2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol (PubChem CID 6950881) has the molecular formula C13H15N2O2+ and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol
PubChem CID6950881
Molecular FormulaC13H15N2O2+
Molecular Weight231.28 g/mol
Exact Mass231.11
IUPAC Name2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol
SMILESCOc1cccc(CNc2cccc[nH+]2)c1O
InChIInChI=1S/C13H14N2O2/c1-17-11-6-4-5-10(13(11)16)9-15-12-7-2-3-8-14-12/h2-8,16H,9H2,1H3,(H,14,15)/p+1
InChIKeyMBKLXMDLWISXIS-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-(phosphanylmethyl)phenol
CID 155024507
2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol
CID 6920874
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
2-[[4-(dimethylamino)anilino]methyl]-6-methoxyphenol
CID 43616982
2-methoxy-6-[(thiophen-3-ylamino)methyl]phenol
CID 66351207
2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
CID 29271826
2-[(2-chloro-6-methylanilino)methyl]-6-methoxyphenol
CID 51047338
2-methoxy-6-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 83310077
N-[[2,5-dimethyl-4-[(pyridin-1-ium-2-ylamino)methyl]phenyl]methyl]pyridin-1-ium-2-amine
CID 7430409
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047332
2-methoxy-6-[[(1-methylcyclopropyl)amino]methyl]phenol
CID 115635052
2-[(2,5-dichloro-4-methylanilino)methyl]-6-methoxyphenol
CID 104726382

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol?
The IUPAC name of 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol (CID 6950881) is 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol?
The canonical SMILES for 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol is COc1cccc(CNc2cccc[nH+]2)c1O.
What is the InChIKey of 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol?
The InChIKey is MBKLXMDLWISXIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O2/c1-17-11-6-4-5-10(13(11)16)9-15-12-7-2-3-8-14-12/h2-8,16H,9H2,1H3,(H,14,15)/p+1.
What are the key properties of 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol?
2-methoxy-6-[(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 2-methoxy-6-[(pyridin-1-ium-2-ylamino)methyl]phenol is sourced from PubChem (CID 6950881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).