1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one

C17H25BrN2O3 — CID 66533982

IUPAC1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
SMILESCCOc1cc(CNCCCN2CCCC2=O)c(Br)cc1OC
InChIInChI=1S/C17H25BrN2O3/c1-3-23-16-10-13(14(18)11-15(16)22-2)12-19-7-5-9-20-8-4-6-17(20)21/h10-11,19H,3-9,12H2,1-2H3
InChIKeyPNYRPVDCQXYWCD-UHFFFAOYSA-N
MW385.30 g/mol
LogP2.96
Rot. Bonds9

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

1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one (PubChem CID 66533982) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
PubChem CID66533982
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
SMILESCCOc1cc(CNCCCN2CCCC2=O)c(Br)cc1OC
InChIInChI=1S/C17H25BrN2O3/c1-3-23-16-10-13(14(18)11-15(16)22-2)12-19-7-5-9-20-8-4-6-17(20)21/h10-11,19H,3-9,12H2,1-2H3
InChIKeyPNYRPVDCQXYWCD-UHFFFAOYSA-N
XLogP2.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.96
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-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66535670
1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66534802
1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66533628
1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66530925
1-[3-[(5-chloro-2-ethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212076
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 66535681
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212247
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66534132
1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212068
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one (CID 66533982) is 1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one is CCOc1cc(CNCCCN2CCCC2=O)c(Br)cc1OC.
What is the InChIKey of 1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
The InChIKey is PNYRPVDCQXYWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-3-23-16-10-13(14(18)11-15(16)22-2)12-19-7-5-9-20-8-4-6-17(20)21/h10-11,19H,3-9,12H2,1-2H3.
What are the key properties of 1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one?
1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one has a molecular weight of 385.30 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 66533982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).