1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol

C13H20NO3+ — CID 7445212

IUPAC1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol
SMILESCOc1ccc(C[NH+]2CCC(O)CC2)c(O)c1
InChIInChI=1S/C13H19NO3/c1-17-12-3-2-10(13(16)8-12)9-14-6-4-11(15)5-7-14/h2-3,8,11,15-16H,4-7,9H2,1H3/p+1
InChIKeyJCZGPEPLMRLJFL-UHFFFAOYSA-O
MW238.31 g/mol
LogP-0.06
Rot. Bonds3

About 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol

1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol (PubChem CID 7445212) has the molecular formula C13H20NO3+ and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol.

Molecular Properties

Compound Name1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol
PubChem CID7445212
Molecular FormulaC13H20NO3+
Molecular Weight238.31 g/mol
Exact Mass238.14
IUPAC Name1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol
SMILESCOc1ccc(C[NH+]2CCC(O)CC2)c(O)c1
InChIInChI=1S/C13H19NO3/c1-17-12-3-2-10(13(16)8-12)9-14-6-4-11(15)5-7-14/h2-3,8,11,15-16H,4-7,9H2,1H3/p+1
InChIKeyJCZGPEPLMRLJFL-UHFFFAOYSA-O
XLogP-0.06
TPSA54.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
CID 6939511
(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000
2-[(cyclobutylamino)methyl]-5-methoxyphenol
CID 62414161
2-[(cyclopropylmethylamino)methyl]-5-methoxyphenol
CID 61268390
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552
2-[(dimethylamino)methyl]-5-methoxyphenol
CID 18933640
2-(aminomethyl)-5-methoxyphenol;ethane
CID 154662698
5-methoxy-2-[(4-methoxyphenoxy)methyl]phenol
CID 117221300
5-methoxy-2-propylphenol
CID 12836519
5-methoxy-2-[(4-methylphenoxy)methyl]phenol
CID 117221283

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol?
The IUPAC name of 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol (CID 7445212) is 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol.
What is the SMILES notation for 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol?
The canonical SMILES for 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol is COc1ccc(C[NH+]2CCC(O)CC2)c(O)c1.
What is the InChIKey of 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol?
The InChIKey is JCZGPEPLMRLJFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO3/c1-17-12-3-2-10(13(16)8-12)9-14-6-4-11(15)5-7-14/h2-3,8,11,15-16H,4-7,9H2,1H3/p+1.
What are the key properties of 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol?
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol has a molecular weight of 238.31 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol is sourced from PubChem (CID 7445212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).