1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one

C15H21BrN2O2 — CID 75454200

IUPAC1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one
SMILESCC(NCCCN1CCCC1=O)c1cc(Br)ccc1O
InChIInChI=1S/C15H21BrN2O2/c1-11(13-10-12(16)5-6-14(13)19)17-7-3-9-18-8-2-4-15(18)20/h5-6,10-11,17,19H,2-4,7-9H2,1H3
InChIKeySQIBCYYXABPDJP-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.82
Rot. Bonds6

About 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one

1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one (PubChem CID 75454200) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one
PubChem CID75454200
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one
SMILESCC(NCCCN1CCCC1=O)c1cc(Br)ccc1O
InChIInChI=1S/C15H21BrN2O2/c1-11(13-10-12(16)5-6-14(13)19)17-7-3-9-18-8-2-4-15(18)20/h5-6,10-11,17,19H,2-4,7-9H2,1H3
InChIKeySQIBCYYXABPDJP-UHFFFAOYSA-N
XLogP2.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-N-[3-(dimethylamino)propyl]-2-hydroxybenzamide
CID 547207
(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 156653803
4-Bromo-2-((ethylamino)methyl)phenol
CID 22622505
(2R)-2-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 150226824
N-[(5-bromo-2-hydroxyphenyl)methyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-ethylpropanamide
CID 71869661
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2-hydroxybenzamide
CID 120653917
4-Bromo-2-[(propylamino)methyl]phenol
CID 50999561
4-Bromo-2-[(1-phenylethylamino)methyl]phenol
CID 83455188
3-[(5-Bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 107737656
N-[(5-bromo-2-hydroxyphenyl)-(2-bromophenyl)methyl]acetamide
CID 122400906
N-(4-bromo-2-hydroxybenzyl)alanine
CID 139070807
5-bromo-2-hydroxy-N-propan-2-ylbenzamide
CID 3433879

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one (CID 75454200) is 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one is CC(NCCCN1CCCC1=O)c1cc(Br)ccc1O.
What is the InChIKey of 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one?
The InChIKey is SQIBCYYXABPDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11(13-10-12(16)5-6-14(13)19)17-7-3-9-18-8-2-4-15(18)20/h5-6,10-11,17,19H,2-4,7-9H2,1H3.
What are the key properties of 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one?
1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one has a molecular weight of 341.25 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(5-bromo-2-hydroxyphenyl)ethylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 75454200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).