1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone

C14H18BrNO2 — CID 114798037

IUPAC1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCC(CCO)C1
InChIInChI=1S/C14H18BrNO2/c1-10(18)13-8-12(15)2-3-14(13)16-6-4-11(9-16)5-7-17/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyRALWFDHCMCYHOV-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.86
Rot. Bonds4

About 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone

1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone (PubChem CID 114798037) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
PubChem CID114798037
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1N1CCC(CCO)C1
InChIInChI=1S/C14H18BrNO2/c1-10(18)13-8-12(15)2-3-14(13)16-6-4-11(9-16)5-7-17/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyRALWFDHCMCYHOV-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966882
1-[5-bromo-2-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836240
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788
methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate
CID 159469917
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
CID 82967298
1-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]propan-1-one
CID 114798027
2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol
CID 114796896
2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 114278376
(5-bromo-2-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 113268886
ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
CID 23091112
1-[5-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967366
2-[1-(3-bromophenyl)pyrrolidin-3-yl]ethanol
CID 83981690

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone (CID 114798037) is 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone is CC(=O)c1cc(Br)ccc1N1CCC(CCO)C1.
What is the InChIKey of 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone?
The InChIKey is RALWFDHCMCYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(18)13-8-12(15)2-3-14(13)16-6-4-11(9-16)5-7-17/h2-3,8,11,17H,4-7,9H2,1H3.
What are the key properties of 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone?
1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 114798037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).