1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one

C21H24BrClN2O2 — CID 17211992

IUPAC1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H24BrClN2O2/c22-18-6-9-20(27-15-16-4-7-19(23)8-5-16)17(13-18)14-24-10-2-12-25-11-1-3-21(25)26/h4-9,13,24H,1-3,10-12,14-15H2
InChIKeyHGBOJCNPWDKSHT-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.78
Rot. Bonds9

About 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 17211992) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
PubChem CID17211992
Molecular FormulaC21H24BrClN2O2
Molecular Weight451.79 g/mol
Exact Mass450.07
IUPAC Name1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H24BrClN2O2/c22-18-6-9-20(27-15-16-4-7-19(23)8-5-16)17(13-18)14-24-10-2-12-25-11-1-3-21(25)26/h4-9,13,24H,1-3,10-12,14-15H2
InChIKeyHGBOJCNPWDKSHT-UHFFFAOYSA-N
XLogP4.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211906
1-[3-[(5-chloro-2-ethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212076
1-[3-[(2,4-dichlorophenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211943
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
1-[3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212147
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211926
1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211904
1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212247
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66535670

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one (CID 17211992) is 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one?
The InChIKey is HGBOJCNPWDKSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O2/c22-18-6-9-20(27-15-16-4-7-19(23)8-5-16)17(13-18)14-24-10-2-12-25-11-1-3-21(25)26/h4-9,13,24H,1-3,10-12,14-15H2.
What are the key properties of 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one?
1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 451.79 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 17211992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).