1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

C15H20BrN3O2 — CID 119151807

IUPAC1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCc1cc(Br)c2c(c1)OCCO2)NC1CC1C
InChIInChI=1S/C15H20BrN3O2/c1-9-5-12(9)19-15(17-2)18-8-10-6-11(16)14-13(7-10)20-3-4-21-14/h6-7,9,12H,3-5,8H2,1-2H3,(H2,17,18,19)
InChIKeyTUVDFGSPZRZYKO-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.29
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 119151807) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID119151807
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCc1cc(Br)c2c(c1)OCCO2)NC1CC1C
InChIInChI=1S/C15H20BrN3O2/c1-9-5-12(9)19-15(17-2)18-8-10-6-11(16)14-13(7-10)20-3-4-21-14/h6-7,9,12H,3-5,8H2,1-2H3,(H2,17,18,19)
InChIKeyTUVDFGSPZRZYKO-UHFFFAOYSA-N
XLogP2.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
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]-N'-methylpyrrolidine-1-carboximidamide
CID 119114604
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111875719
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119132679
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 63278131
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(cyclobutylmethyl)-2-methylguanidine
CID 119151309
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149243
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115595693
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
CID 115652898
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 119143412
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991372

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 119151807) is 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(\NCc1cc(Br)c2c(c1)OCCO2)NC1CC1C.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is TUVDFGSPZRZYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-9-5-12(9)19-15(17-2)18-8-10-6-11(16)14-13(7-10)20-3-4-21-14/h6-7,9,12H,3-5,8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 354.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 119151807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).