1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol

C16H21NO2 — CID 81103699

IUPAC1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(Cc2cccc(C#CCO)c2)CC1
InChIInChI=1S/C16H21NO2/c1-16(19)7-9-17(10-8-16)13-15-5-2-4-14(12-15)6-3-11-18/h2,4-5,12,18-19H,7-11,13H2,1H3
InChIKeyBIDGXPSAVGOHFJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.38
Rot. Bonds2

About 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol

1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol (PubChem CID 81103699) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
PubChem CID81103699
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(Cc2cccc(C#CCO)c2)CC1
InChIInChI=1S/C16H21NO2/c1-16(19)7-9-17(10-8-16)13-15-5-2-4-14(12-15)6-3-11-18/h2,4-5,12,18-19H,7-11,13H2,1H3
InChIKeyBIDGXPSAVGOHFJ-UHFFFAOYSA-N
XLogP1.38
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357989
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperidin-4-ol
CID 81116386
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63635212
3-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 79710905
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427
4-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63217778
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181722
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol
CID 70761370

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol (CID 81103699) is 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol is CC1(O)CCN(Cc2cccc(C#CCO)c2)CC1.
What is the InChIKey of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol?
The InChIKey is BIDGXPSAVGOHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(19)7-9-17(10-8-16)13-15-5-2-4-14(12-15)6-3-11-18/h2,4-5,12,18-19H,7-11,13H2,1H3.
What are the key properties of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol?
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol has a molecular weight of 259.35 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 81103699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).