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

C14H18BrNO2 — CID 102781698

IUPAC1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C)C2CO)c(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-9-5-6-16(14(9)8-17)13-4-3-11(10(2)18)7-12(13)15/h3-4,7,9,14,17H,5-6,8H2,1-2H3
InChIKeySKMAOAAWCSSSIV-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.86
Rot. Bonds3

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

1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone (PubChem CID 102781698) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
PubChem CID102781698
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C)C2CO)c(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-9-5-6-16(14(9)8-17)13-4-3-11(10(2)18)7-12(13)15/h3-4,7,9,14,17H,5-6,8H2,1-2H3
InChIKeySKMAOAAWCSSSIV-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
CID 102781685
1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 62909487
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717
3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 102782191
1-[3-bromo-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]phenyl]ethanone
CID 81204142
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-bromophenyl]ethanone
CID 102726722
[1-[2-(hydroxymethyl)-4-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
CID 114054518
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927925
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
CID 62910168
2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 107534116
1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone
CID 62908654
1-(3-bromo-4-thiomorpholin-4-ylphenyl)ethanone
CID 62908802

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone (CID 102781698) is 1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCC(C)C2CO)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone?
The InChIKey is SKMAOAAWCSSSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-5-6-16(14(9)8-17)13-4-3-11(10(2)18)7-12(13)15/h3-4,7,9,14,17H,5-6,8H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone?
1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 102781698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).