3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol

C18H25NO2 — CID 104968463

IUPAC3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(CN2[C@H](C)CCC[C@@H]2C)cc1C#CCO
InChIInChI=1S/C18H25NO2/c1-14-6-4-7-15(2)19(14)13-16-9-10-18(21-3)17(12-16)8-5-11-20/h9-10,12,14-15,20H,4,6-7,11,13H2,1-3H3/t14-,15+
InChIKeyJWESJIDAMKYUFE-GASCZTMLSA-N
MW287.40 g/mol
LogP2.80
Rot. Bonds3

About 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol

3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 104968463) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
PubChem CID104968463
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(CN2[C@H](C)CCC[C@@H]2C)cc1C#CCO
InChIInChI=1S/C18H25NO2/c1-14-6-4-7-15(2)19(14)13-16-9-10-18(21-3)17(12-16)8-5-11-20/h9-10,12,14-15,20H,4,6-7,11,13H2,1-3H3/t14-,15+
InChIKeyJWESJIDAMKYUFE-GASCZTMLSA-N
XLogP2.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxy-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964619
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3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol
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4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
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3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
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5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
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N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60824012
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzonitrile
CID 106950928

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol (CID 104968463) is 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(CN2[C@H](C)CCC[C@@H]2C)cc1C#CCO.
What is the InChIKey of 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is JWESJIDAMKYUFE-GASCZTMLSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-6-4-7-15(2)19(14)13-16-9-10-18(21-3)17(12-16)8-5-11-20/h9-10,12,14-15,20H,4,6-7,11,13H2,1-3H3/t14-,15+.
What are the key properties of 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol?
3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 287.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 104968463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).