4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol

C15H23NO2 — CID 3044552

IUPAC4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol
SMILESCCCN1CCCCC1Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO2/c1-2-8-16-9-4-3-5-13(16)10-12-6-7-14(17)15(18)11-12/h6-7,11,13,17-18H,2-5,8-10H2,1H3
InChIKeyVKHGWIFZBVJIRR-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.90
Rot. Bonds4

About 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol

4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol (PubChem CID 3044552) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol
PubChem CID3044552
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol
SMILESCCCN1CCCCC1Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO2/c1-2-8-16-9-4-3-5-13(16)10-12-6-7-14(17)15(18)11-12/h6-7,11,13,17-18H,2-5,8-10H2,1H3
InChIKeyVKHGWIFZBVJIRR-UHFFFAOYSA-N
XLogP2.90
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[10-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]decyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 19884880
(2S)-2-benzyl-1-propylpiperidine
CID 97355928
4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 94064047
4-[2-[butyl-[6-[2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]amino]ethyl]benzene-1,2-diol
CID 67943472
4-[2-[6-[(2S)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl-propylamino]ethyl]benzene-1,2-diol;dihydrobromide
CID 67943419
4-[[1-[7-[2-(4-hydroxyphenyl)ethyl-propylamino]heptyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 67943405
4-[[(2R)-1-[5-[butyl-[2-(4-hydroxyphenyl)ethyl]amino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 67943428
4-[[(2R)-1-[5-[2-(4-hydroxyphenyl)ethyl-propylamino]pentyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol;dihydrochloride
CID 67943421
4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol
CID 3025502
4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol
CID 22168464
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
2-[[(2S)-1-propylpyrrolidin-2-yl]methyl]pyridine
CID 71215497

Frequently Asked Questions

What is the IUPAC name of 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol (CID 3044552) is 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol is CCCN1CCCCC1Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol?
The InChIKey is VKHGWIFZBVJIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-8-16-9-4-3-5-13(16)10-12-6-7-14(17)15(18)11-12/h6-7,11,13,17-18H,2-5,8-10H2,1H3.
What are the key properties of 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol?
4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol has a molecular weight of 249.35 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 4-[(1-propylpiperidin-2-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 3044552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).