3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C15H21BrN2O2 — CID 115751534

IUPAC3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(Br)c(CNCCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H21BrN2O2/c1-20-13-4-5-14(16)12(10-13)11-17-7-6-15(19)18-8-2-3-9-18/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyBQNBAOANNCAUFF-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.56
Rot. Bonds6

About 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 115751534) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID115751534
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(Br)c(CNCCC(=O)N2CCCC2)c1
InChIInChI=1S/C15H21BrN2O2/c1-20-13-4-5-14(16)12(10-13)11-17-7-6-15(19)18-8-2-3-9-18/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyBQNBAOANNCAUFF-UHFFFAOYSA-N
XLogP2.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.56
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

3-[(2-hydroxy-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654881
3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
CID 65323934
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
3-[(2-hydroxy-4-methoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115603112
2-(2-bromo-5-methoxyanilino)-1-piperidin-1-ylethanone
CID 62401443
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
3-[2-(3-methoxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013797
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 113237793

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 115751534) is 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(Br)c(CNCCC(=O)N2CCCC2)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BQNBAOANNCAUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-20-13-4-5-14(16)12(10-13)11-17-7-6-15(19)18-8-2-3-9-18/h4-5,10,17H,2-3,6-9,11H2,1H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 341.25 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 115751534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).