3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one

C13H17BrN2O2 — CID 55033106

IUPAC3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one
SMILESO=C1NCCCC1NCCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c14-10-3-1-4-11(9-10)18-8-7-15-12-5-2-6-16-13(12)17/h1,3-4,9,12,15H,2,5-8H2,(H,16,17)
InChIKeyCJRJQPIBHIVEJQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.70
Rot. Bonds5

About 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one

3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one (PubChem CID 55033106) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one
PubChem CID55033106
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one
SMILESO=C1NCCCC1NCCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c14-10-3-1-4-11(9-10)18-8-7-15-12-5-2-6-16-13(12)17/h1,3-4,9,12,15H,2,5-8H2,(H,16,17)
InChIKeyCJRJQPIBHIVEJQ-UHFFFAOYSA-N
XLogP1.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid
CID 103248577
3-[(3-ethoxyphenyl)methylamino]piperidin-2-one
CID 62092858
N-[2-(3-bromophenoxy)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 60694319
N-[2-(3-bromophenoxy)ethyl]-2,6-dimethylpiperidin-1-amine
CID 83021328
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)cyclopentan-1-amine
CID 114179259
4-[2-(3-bromophenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 60809216
N-[2-(3-bromophenoxy)ethyl]-3-ethylcyclohexan-1-amine
CID 64742220
3-(2-phenylethylamino)piperidin-2-one
CID 62093018
3-(3-fluorophenoxy)-N-[(3S)-2-oxopiperidin-3-yl]propanamide
CID 92568904
3-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-2-one
CID 62094837
2-(3-bromophenoxy)-N-(dicyclopropylmethyl)ethanamine
CID 55024241
6-(3-bromophenoxy)-N-(2-oxoazepan-3-yl)pyridine-3-carboxamide
CID 55814280

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one (CID 55033106) is 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one is O=C1NCCCC1NCCOc1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one?
The InChIKey is CJRJQPIBHIVEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-10-3-1-4-11(9-10)18-8-7-15-12-5-2-6-16-13(12)17/h1,3-4,9,12,15H,2,5-8H2,(H,16,17).
What are the key properties of 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one?
3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one has a molecular weight of 313.19 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylamino]piperidin-2-one is sourced from PubChem (CID 55033106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).