3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one

C16H22BrNO2 — CID 115966381

IUPAC3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCC(C(C)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO2/c1-11(13-3-5-15(17)6-4-13)9-16(20)18-8-7-14(10-18)12(2)19/h3-6,11-12,14,19H,7-10H2,1-2H3
InChIKeyRAJDFALRBVUSLO-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.17
Rot. Bonds4

About 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one

3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 115966381) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID115966381
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CCC(C(C)O)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO2/c1-11(13-3-5-15(17)6-4-13)9-16(20)18-8-7-14(10-18)12(2)19/h3-6,11-12,14,19H,7-10H2,1-2H3
InChIKeyRAJDFALRBVUSLO-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one (CID 115966381) is 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one is CC(CC(=O)N1CCC(C(C)O)C1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is RAJDFALRBVUSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(13-3-5-15(17)6-4-13)9-16(20)18-8-7-14(10-18)12(2)19/h3-6,11-12,14,19H,7-10H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one?
3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 340.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 115966381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).