N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide

C15H20BrN3O2 — CID 119114604

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Br)c2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C15H20BrN3O2/c1-17-15(19-4-2-3-5-19)18-10-11-8-12(16)14-13(9-11)20-6-7-21-14/h8-9H,2-7,10H2,1H3,(H,17,18)
InChIKeyKOXAMJPHPIKIIE-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.39
Rot. Bonds2

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 119114604) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID119114604
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Br)c2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C15H20BrN3O2/c1-17-15(19-4-2-3-5-19)18-10-11-8-12(16)14-13(9-11)20-6-7-21-14/h8-9H,2-7,10H2,1H3,(H,17,18)
InChIKeyKOXAMJPHPIKIIE-UHFFFAOYSA-N
XLogP2.39
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 119143412
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 119151807
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955308
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207388
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302298
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43326765
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 43143969
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119132679
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide (CID 119114604) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1cc(Br)c2c(c1)OCCO2)N1CCCC1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is KOXAMJPHPIKIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-17-15(19-4-2-3-5-19)18-10-11-8-12(16)14-13(9-11)20-6-7-21-14/h8-9H,2-7,10H2,1H3,(H,17,18).
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 354.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 119114604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).