3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C15H18BrNO2 — CID 76941768

IUPAC3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CCC(CO)C2)c(Br)c1
InChIInChI=1S/C15H18BrNO2/c1-11-2-3-13(14(16)8-11)4-5-15(19)17-7-6-12(9-17)10-18/h2-5,8,12,18H,6-7,9-10H2,1H3
InChIKeyINRGBGYSBCAWLL-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.61
Rot. Bonds3

About 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 76941768) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID76941768
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2CCC(CO)C2)c(Br)c1
InChIInChI=1S/C15H18BrNO2/c1-11-2-3-13(14(16)8-11)4-5-15(19)17-7-6-12(9-17)10-18/h2-5,8,12,18H,6-7,9-10H2,1H3
InChIKeyINRGBGYSBCAWLL-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 77104194
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112623690
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
(E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
CID 107406203
1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
CID 126781859
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 62349302

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 76941768) is 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is Cc1ccc(C=CC(=O)N2CCC(CO)C2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is INRGBGYSBCAWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-11-2-3-13(14(16)8-11)4-5-15(19)17-7-6-12(9-17)10-18/h2-5,8,12,18H,6-7,9-10H2,1H3.
What are the key properties of 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 324.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76941768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).