2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine

C13H18BrN3O2 — CID 111082367

IUPAC2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCc1cc(Br)c2c(c1)OCO2)N(C)C
InChIInChI=1S/C13H18BrN3O2/c1-16(2)13(17(3)4)15-7-9-5-10(14)12-11(6-9)18-8-19-12/h5-6H,7-8H2,1-4H3
InChIKeyQBZVIPFEDIJUNH-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.16
Rot. Bonds2

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111082367) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine
PubChem CID111082367
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCc1cc(Br)c2c(c1)OCO2)N(C)C
InChIInChI=1S/C13H18BrN3O2/c1-16(2)13(17(3)4)15-7-9-5-10(14)12-11(6-9)18-8-19-12/h5-6H,7-8H2,1-4H3
InChIKeyQBZVIPFEDIJUNH-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
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

4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine
CID 111082325
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848935
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955308
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]morpholine-4-carboximidamide
CID 111082335
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110926869
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110990052
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide
CID 165443563
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386956
3-[[N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941560
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine (CID 111082367) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NCc1cc(Br)c2c(c1)OCO2)N(C)C.
What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is QBZVIPFEDIJUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-16(2)13(17(3)4)15-7-9-5-10(14)12-11(6-9)18-8-19-12/h5-6H,7-8H2,1-4H3.
What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine?
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 328.21 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111082367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).