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

C15H20Br2N2O2 — CID 115615294

IUPAC2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1c(Br)cc(Br)cc1CNC(C)C(=O)N1CCCC1
InChIInChI=1S/C15H20Br2N2O2/c1-10(15(20)19-5-3-4-6-19)18-9-11-7-12(16)8-13(17)14(11)21-2/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyKWVXWUNKHMSHNV-UHFFFAOYSA-N
MW420.15 g/mol
LogP3.32
Rot. Bonds5

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

2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 115615294) has the molecular formula C15H20Br2N2O2 and a molecular weight of 420.15 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID115615294
Molecular FormulaC15H20Br2N2O2
Molecular Weight420.15 g/mol
Exact Mass417.99
IUPAC Name2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1c(Br)cc(Br)cc1CNC(C)C(=O)N1CCCC1
InChIInChI=1S/C15H20Br2N2O2/c1-10(15(20)19-5-3-4-6-19)18-9-11-7-12(16)8-13(17)14(11)21-2/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyKWVXWUNKHMSHNV-UHFFFAOYSA-N
XLogP3.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.15
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60932132
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 43789767
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224145
2-[(4-bromo-2-chlorophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115652632
(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
2-[(4-bromothiophen-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 54866286
(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81389601
N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
CID 113244948
2-[(3-bromophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931628

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 115615294) is 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is COc1c(Br)cc(Br)cc1CNC(C)C(=O)N1CCCC1.
What is the InChIKey of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KWVXWUNKHMSHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2N2O2/c1-10(15(20)19-5-3-4-6-19)18-9-11-7-12(16)8-13(17)14(11)21-2/h7-8,10,18H,3-6,9H2,1-2H3.
What are the key properties of 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 420.15 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 115615294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).