1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one

C16H23BrN2O3 — CID 66535670

IUPAC1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
SMILESCOc1cc(Br)c(CNCCCN2CCCC2=O)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-21-14-9-12(13(17)10-15(14)22-2)11-18-6-4-8-19-7-3-5-16(19)20/h9-10,18H,3-8,11H2,1-2H3
InChIKeyGHJJKAKWQHLDJV-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.57
Rot. Bonds8

About 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one

1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one (PubChem CID 66535670) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
PubChem CID66535670
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
SMILESCOc1cc(Br)c(CNCCCN2CCCC2=O)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-21-14-9-12(13(17)10-15(14)22-2)11-18-6-4-8-19-7-3-5-16(19)20/h9-10,18H,3-8,11H2,1-2H3
InChIKeyGHJJKAKWQHLDJV-UHFFFAOYSA-N
XLogP2.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66533982
1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66534802
1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66530925
1-[3-[(3,5-dichloro-2-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 17212153
1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66533628
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211926
1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 157162623
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
4-bromo-3,5-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 36839856
1-[3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212147
1-[3-[(5-chloro-2-ethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212076

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one (CID 66535670) is 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one is COc1cc(Br)c(CNCCCN2CCCC2=O)cc1OC.
What is the InChIKey of 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
The InChIKey is GHJJKAKWQHLDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-21-14-9-12(13(17)10-15(14)22-2)11-18-6-4-8-19-7-3-5-16(19)20/h9-10,18H,3-8,11H2,1-2H3.
What are the key properties of 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one has a molecular weight of 371.28 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 66535670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).