1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine

C14H22BrN3O2 — CID 111225525

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H22BrN3O2/c1-5-6-17-14(16-2)18-9-10-7-12(19-3)13(20-4)8-11(10)15/h7-8H,5-6,9H2,1-4H3,(H2,16,17,18)
InChIKeyKBVYWAGNSLYSGV-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.54
Rot. Bonds6

About 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine (PubChem CID 111225525) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
PubChem CID111225525
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H22BrN3O2/c1-5-6-17-14(16-2)18-9-10-7-12(19-3)13(20-4)8-11(10)15/h7-8H,5-6,9H2,1-4H3,(H2,16,17,18)
InChIKeyKBVYWAGNSLYSGV-UHFFFAOYSA-N
XLogP2.54
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.54
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-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883831
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416815
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228472
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002363
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709493
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899842
2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111345096
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
1-(2-ethoxyethyl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368190
1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626982

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine (CID 111225525) is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine?
The InChIKey is KBVYWAGNSLYSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-5-6-17-14(16-2)18-9-10-7-12(19-3)13(20-4)8-11(10)15/h7-8H,5-6,9H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine?
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine has a molecular weight of 344.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111225525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).