3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one

C16H23BrN2O2 — CID 11279699

IUPAC3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one
SMILESCCCCCOc1ccc(CNC2CCNC2=O)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-2-3-4-9-21-15-6-5-12(10-13(15)17)11-19-14-7-8-18-16(14)20/h5-6,10,14,19H,2-4,7-9,11H2,1H3,(H,18,20)
InChIKeyOITLMRACCHIAEO-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.00
Rot. Bonds8

About 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one

3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one (PubChem CID 11279699) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one
PubChem CID11279699
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one
SMILESCCCCCOc1ccc(CNC2CCNC2=O)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-2-3-4-9-21-15-6-5-12(10-13(15)17)11-19-14-7-8-18-16(14)20/h5-6,10,14,19H,2-4,7-9,11H2,1H3,(H,18,20)
InChIKeyOITLMRACCHIAEO-UHFFFAOYSA-N
XLogP3.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.00
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

N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
3-[(4-butoxyphenyl)methylamino]azepan-2-one
CID 43687950
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
3-(pentylamino)pyrrolidin-2-one
CID 68641517
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]piperidin-2-one
CID 62092103
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one
CID 62094486
N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 83155824
3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylamino]pyrrolidin-2-one
CID 67000106
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one?
The IUPAC name of 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one (CID 11279699) is 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one.
What is the SMILES notation for 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one?
The canonical SMILES for 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one is CCCCCOc1ccc(CNC2CCNC2=O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one?
The InChIKey is OITLMRACCHIAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-2-3-4-9-21-15-6-5-12(10-13(15)17)11-19-14-7-8-18-16(14)20/h5-6,10,14,19H,2-4,7-9,11H2,1H3,(H,18,20).
What are the key properties of 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one?
3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one has a molecular weight of 355.28 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one is sourced from PubChem (CID 11279699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).