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

C16H16BrN3O2 — CID 111082325

IUPAC2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C16H16BrN3O2/c1-10-3-2-4-12(5-10)20-16(18)19-8-11-6-13(17)15-14(7-11)21-9-22-15/h2-7H,8-9H2,1H3,(H3,18,19,20)
InChIKeyIDTMXRKJZOPJQK-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.41
Rot. Bonds3

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

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine (PubChem CID 111082325) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine
PubChem CID111082325
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C16H16BrN3O2/c1-10-3-2-4-12(5-10)20-16(18)19-8-11-6-13(17)15-14(7-11)21-9-22-15/h2-7H,8-9H2,1H3,(H3,18,19,20)
InChIKeyIDTMXRKJZOPJQK-UHFFFAOYSA-N
XLogP3.41
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.41
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

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110926869
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine
CID 111082367
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111036067
1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111081414
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111071999
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111599589

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine (CID 111082325) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/Cc2cc(Br)c3c(c2)OCO3)c1.
What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine?
The InChIKey is IDTMXRKJZOPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-10-3-2-4-12(5-10)20-16(18)19-8-11-6-13(17)15-14(7-11)21-9-22-15/h2-7H,8-9H2,1H3,(H3,18,19,20).
What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine?
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine has a molecular weight of 362.23 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 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-(3-methylphenyl)guanidine is sourced from PubChem (CID 111082325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).