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

C15H19NO2 — CID 103357989

IUPAC1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(Cc2cccc(C#CCO)c2)C1
InChIInChI=1S/C15H19NO2/c1-15(18)7-8-16(12-15)11-14-5-2-4-13(10-14)6-3-9-17/h2,4-5,10,17-18H,7-9,11-12H2,1H3
InChIKeyPFDLCIJRINILEC-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.99
Rot. Bonds2

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

1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol (PubChem CID 103357989) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
PubChem CID103357989
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(Cc2cccc(C#CCO)c2)C1
InChIInChI=1S/C15H19NO2/c1-15(18)7-8-16(12-15)11-14-5-2-4-13(10-14)6-3-9-17/h2,4-5,10,17-18H,7-9,11-12H2,1H3
InChIKeyPFDLCIJRINILEC-UHFFFAOYSA-N
XLogP0.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.99
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]-4-methylpiperidin-4-ol
CID 81103699
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 103728549
4-[3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 63635212
1-[[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]methyl]-3-methylpyrrolidin-3-ol
CID 103357980
3-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 103729349
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-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728801
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181722
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol (CID 103357989) is 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(Cc2cccc(C#CCO)c2)C1.
What is the InChIKey of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol?
The InChIKey is PFDLCIJRINILEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(18)7-8-16(12-15)11-14-5-2-4-13(10-14)6-3-9-17/h2,4-5,10,17-18H,7-9,11-12H2,1H3.
What are the key properties of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol?
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpyrrolidin-3-ol has a molecular weight of 245.32 g/mol, XLogP of 0.99, 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]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103357989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).