1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone

C16H23NO3 — CID 62469020

IUPAC1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN2CCCC2CCCO)c1
InChIInChI=1S/C16H23NO3/c1-12(19)13-6-7-16(20)14(10-13)11-17-8-2-4-15(17)5-3-9-18/h6-7,10,15,18,20H,2-5,8-9,11H2,1H3
InChIKeyYHSLYXQODJVJRO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.33
Rot. Bonds6

About 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone

1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone (PubChem CID 62469020) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
PubChem CID62469020
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN2CCCC2CCCO)c1
InChIInChI=1S/C16H23NO3/c1-12(19)13-6-7-16(20)14(10-13)11-17-8-2-4-15(17)5-3-9-18/h6-7,10,15,18,20H,2-5,8-9,11H2,1H3
InChIKeyYHSLYXQODJVJRO-UHFFFAOYSA-N
XLogP2.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 111434906
1-[4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]ethanone
CID 62469358
4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 62469516
4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 55076314
3-[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 65321407
3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666223
2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzohydrazide
CID 63571354
3-[1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 64769785
3-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62468345
4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
CID 82982483
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 62467950
1-(3,4-difluorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 62466886

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone (CID 62469020) is 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(O)c(CN2CCCC2CCCO)c1.
What is the InChIKey of 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is YHSLYXQODJVJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(19)13-6-7-16(20)14(10-13)11-17-8-2-4-15(17)5-3-9-18/h6-7,10,15,18,20H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone?
1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 277.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 62469020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).