N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide

C13H16BrN3O3 — CID 111082335

IUPACN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide
SMILESN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C13H16BrN3O3/c14-10-5-9(6-11-12(10)20-8-19-11)7-16-13(15)17-1-3-18-4-2-17/h5-6H,1-4,7-8H2,(H2,15,16)
InChIKeyAAHUXNXXYCKZJN-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.32
Rot. Bonds2

About N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide

N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide (PubChem CID 111082335) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide
PubChem CID111082335
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC NameN'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide
SMILESN/C(=N\Cc1cc(Br)c2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C13H16BrN3O3/c14-10-5-9(6-11-12(10)20-8-19-11)7-16-13(15)17-1-3-18-4-2-17/h5-6H,1-4,7-8H2,(H2,15,16)
InChIKeyAAHUXNXXYCKZJN-UHFFFAOYSA-N
XLogP1.32
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine
CID 111082367
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955308
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727352
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110926869
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine
CID 111082325
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 119934022
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599589
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119117665
N'-[(4-tert-butylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111045453
N'-[[4-(diethylaminomethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111036077

Frequently Asked Questions

What is the IUPAC name of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide (CID 111082335) is N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide is N/C(=N\Cc1cc(Br)c2c(c1)OCO2)N1CCOCC1.
What is the InChIKey of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide?
The InChIKey is AAHUXNXXYCKZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-10-5-9(6-11-12(10)20-8-19-11)7-16-13(15)17-1-3-18-4-2-17/h5-6H,1-4,7-8H2,(H2,15,16).
What are the key properties of N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide?
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide has a molecular weight of 342.19 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide is sourced from PubChem (CID 111082335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).