4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde

C13H17NO3 — CID 166087383

IUPAC4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde
SMILESCC1(O)CCN(c2cc(C=O)ccc2O)CC1
InChIInChI=1S/C13H17NO3/c1-13(17)4-6-14(7-5-13)11-8-10(9-15)2-3-12(11)16/h2-3,8-9,16-17H,4-7H2,1H3
InChIKeyXJAWCQSBLGTNIN-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.56
Rot. Bonds2

About 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde

4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde (PubChem CID 166087383) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde
PubChem CID166087383
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde
SMILESCC1(O)CCN(c2cc(C=O)ccc2O)CC1
InChIInChI=1S/C13H17NO3/c1-13(17)4-6-14(7-5-13)11-8-10(9-15)2-3-12(11)16/h2-3,8-9,16-17H,4-7H2,1H3
InChIKeyXJAWCQSBLGTNIN-UHFFFAOYSA-N
XLogP1.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde
CID 114062251
4-chloro-3-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzaldehyde
CID 130254720
4-hydroxy-3-methoxybenzaldehyde;1-methyl-4-propan-2-ylcyclohexan-1-ol
CID 141401137
4-hydroxy-3-(5-methylpyrazol-1-yl)benzaldehyde
CID 71743905
4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde
CID 103356567
1-(4-hydroxyphenyl)-4-methylpiperidin-4-ol
CID 115025215
4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride
CID 171197417
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 139058422
1-(2-amino-4-methylphenyl)-4-methylpiperidin-4-ol
CID 81098277
3-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 3144104
(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103957511
4-methyl-1-(2-methylsulfonylphenyl)piperidin-4-ol
CID 80702471

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde?
The IUPAC name of 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde (CID 166087383) is 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde.
What is the SMILES notation for 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde?
The canonical SMILES for 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde is CC1(O)CCN(c2cc(C=O)ccc2O)CC1.
What is the InChIKey of 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde?
The InChIKey is XJAWCQSBLGTNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(17)4-6-14(7-5-13)11-8-10(9-15)2-3-12(11)16/h2-3,8-9,16-17H,4-7H2,1H3.
What are the key properties of 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde?
4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde has a molecular weight of 235.28 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde is sourced from PubChem (CID 166087383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).