3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

C14H18BrNO3 — CID 103745654

IUPAC3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1(O)CCN(C(=O)CCOc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO3/c1-14(18)6-7-16(10-14)13(17)5-8-19-12-4-2-3-11(15)9-12/h2-4,9,18H,5-8,10H2,1H3
InChIKeyTYQMUFMXMNIYDB-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.20
Rot. Bonds4

About 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 103745654) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
PubChem CID103745654
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1(O)CCN(C(=O)CCOc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO3/c1-14(18)6-7-16(10-14)13(17)5-8-19-12-4-2-3-11(15)9-12/h2-4,9,18H,5-8,10H2,1H3
InChIKeyTYQMUFMXMNIYDB-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727223
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120806953
1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564118
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
3-(3-bromophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622818
3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26865839

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (CID 103745654) is 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is CC1(O)CCN(C(=O)CCOc2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is TYQMUFMXMNIYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(18)6-7-16(10-14)13(17)5-8-19-12-4-2-3-11(15)9-12/h2-4,9,18H,5-8,10H2,1H3.
What are the key properties of 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 328.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 103745654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).