1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one

C13H16BrNO — CID 117453199

IUPAC1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO/c1-10(16)8-11-4-5-13(12(14)9-11)15-6-2-3-7-15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyMRLTYUYHGDTUHG-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.18
Rot. Bonds3

About 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one

1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one (PubChem CID 117453199) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one
PubChem CID117453199
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO/c1-10(16)8-11-4-5-13(12(14)9-11)15-6-2-3-7-15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyMRLTYUYHGDTUHG-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-morpholin-4-ylphenyl)propan-2-one
CID 117480032
2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid
CID 117480207
1-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-methylpropan-2-amine
CID 117478728
2-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 117455100
1-(5-methyl-2-pyrrolidin-1-ylphenyl)propan-2-one
CID 117309875
1-[3-bromo-4-(1-methylpiperidin-4-yl)phenyl]propan-2-one
CID 117495014
1-(2-piperidin-1-yl-4-pyridinyl)propan-2-one
CID 83888257
1-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 118835962
2-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 117482011
1-(6-piperidin-1-yl-3-pyridinyl)propan-2-one
CID 83888260
methyl 2-(3-bromo-4-pyrrolidin-1-ylphenyl)-2-hydroxyacetate
CID 117499401
1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 55133227

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one?
The IUPAC name of 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one (CID 117453199) is 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one.
What is the SMILES notation for 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one?
The canonical SMILES for 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one is CC(=O)Cc1ccc(N2CCCC2)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one?
The InChIKey is MRLTYUYHGDTUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10(16)8-11-4-5-13(12(14)9-11)15-6-2-3-7-15/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one?
1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one has a molecular weight of 282.18 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one is sourced from PubChem (CID 117453199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).