1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol

C17H23NO3 — CID 102964565

IUPAC1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol
SMILESCOc1ccc(C#CCO)cc1CN1CCC(C)C(O)C1
InChIInChI=1S/C17H23NO3/c1-13-7-8-18(12-16(13)20)11-15-10-14(4-3-9-19)5-6-17(15)21-2/h5-6,10,13,16,19-20H,7-9,11-12H2,1-2H3
InChIKeyFVGQXESOUOCCTN-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.24
Rot. Bonds3

About 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol

1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol (PubChem CID 102964565) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol
PubChem CID102964565
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol
SMILESCOc1ccc(C#CCO)cc1CN1CCC(C)C(O)C1
InChIInChI=1S/C17H23NO3/c1-13-7-8-18(12-16(13)20)11-15-10-14(4-3-9-19)5-6-17(15)21-2/h5-6,10,13,16,19-20H,7-9,11-12H2,1-2H3
InChIKeyFVGQXESOUOCCTN-UHFFFAOYSA-N
XLogP1.24
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 62932654
4-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]piperazine-2,6-dione
CID 66084624
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
3-[3-(cyclobutyloxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 62141418
1-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-3-methylpiperidin-4-ol
CID 114678058
1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one
CID 80580206
(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol
CID 56887437
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 102869818
3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 63631805
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol?
The IUPAC name of 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol (CID 102964565) is 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol?
The canonical SMILES for 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol is COc1ccc(C#CCO)cc1CN1CCC(C)C(O)C1.
What is the InChIKey of 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol?
The InChIKey is FVGQXESOUOCCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-7-8-18(12-16(13)20)11-15-10-14(4-3-9-19)5-6-17(15)21-2/h5-6,10,13,16,19-20H,7-9,11-12H2,1-2H3.
What are the key properties of 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol?
1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol has a molecular weight of 289.38 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 102964565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).