3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C15H19BrN2O3 — CID 43217117

IUPAC3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1cc(Br)c2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C15H19BrN2O3/c16-12-7-11(8-13-15(12)21-10-20-13)9-17-4-3-14(19)18-5-1-2-6-18/h7-8,17H,1-6,9-10H2
InChIKeyJBQFYGNVGJSBJB-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.28
Rot. Bonds5

About 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 43217117) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID43217117
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1cc(Br)c2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C15H19BrN2O3/c16-12-7-11(8-13-15(12)21-10-20-13)9-17-4-3-14(19)18-5-1-2-6-18/h7-8,17H,1-6,9-10H2
InChIKeyJBQFYGNVGJSBJB-UHFFFAOYSA-N
XLogP2.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.28
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-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43217125
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
CID 43430506
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955308
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 43217117) is 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNCc1cc(Br)c2c(c1)OCO2)N1CCCC1.
What is the InChIKey of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JBQFYGNVGJSBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-12-7-11(8-13-15(12)21-10-20-13)9-17-4-3-14(19)18-5-1-2-6-18/h7-8,17H,1-6,9-10H2.
What are the key properties of 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 355.23 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 43217117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).