1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone

C14H19NO2 — CID 102781685

IUPAC1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C)C2CO)cc1
InChIInChI=1S/C14H19NO2/c1-10-7-8-15(14(10)9-16)13-5-3-12(4-6-13)11(2)17/h3-6,10,14,16H,7-9H2,1-2H3
InChIKeyXQKPOQYXVHTNFY-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.10
Rot. Bonds3

About 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone

1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone (PubChem CID 102781685) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
PubChem CID102781685
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C)C2CO)cc1
InChIInChI=1S/C14H19NO2/c1-10-7-8-15(14(10)9-16)13-5-3-12(4-6-13)11(2)17/h3-6,10,14,16H,7-9H2,1-2H3
InChIKeyXQKPOQYXVHTNFY-UHFFFAOYSA-N
XLogP2.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-aminophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777231
1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
CID 102781698
[1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102782359
1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]propan-1-ol
CID 114066937
[1-(4-amino-3-methylphenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777435
1-[4-(2-methylpiperidin-1-yl)phenyl]ethanone
CID 43176941
tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate
CID 68604307
1-[2-chloro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanol
CID 102782260
1-[4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]ethanone
CID 62469358
4-(4-acetylphenyl)-3-methylpiperazin-2-one
CID 55216694
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone
CID 102726719

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone (CID 102781685) is 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCC(C)C2CO)cc1.
What is the InChIKey of 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone?
The InChIKey is XQKPOQYXVHTNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-7-8-15(14(10)9-16)13-5-3-12(4-6-13)11(2)17/h3-6,10,14,16H,7-9H2,1-2H3.
What are the key properties of 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone?
1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone has a molecular weight of 233.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 102781685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).