2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine

C11H15BrN4O3 — CID 91364850

IUPAC2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)N)c(Br)c(OC)c1OC
InChIInChI=1S/C11H15BrN4O3/c1-17-7-4-6(5-15-16-11(13)14)8(12)10(19-3)9(7)18-2/h4-5H,1-3H3,(H4,13,14,16)
InChIKeyKISCLZBVUSOLBV-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.08
Rot. Bonds5

About 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine

2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine (PubChem CID 91364850) has the molecular formula C11H15BrN4O3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine
PubChem CID91364850
Molecular FormulaC11H15BrN4O3
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)N)c(Br)c(OC)c1OC
InChIInChI=1S/C11H15BrN4O3/c1-17-7-4-6(5-15-16-11(13)14)8(12)10(19-3)9(7)18-2/h4-5H,1-3H3,(H4,13,14,16)
InChIKeyKISCLZBVUSOLBV-UHFFFAOYSA-N
XLogP1.08
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]guanidine
CID 110538562
2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]guanidine
CID 168590552
2-[(2-chloro-3,4,5-trimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 142660061
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methylideneamino]guanidine
CID 168592679
2-[(2-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 168590530
2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine
CID 168592761
2-[(2-hydroxy-3-methoxy-4,5-dimethylphenyl)methylideneamino]guanidine
CID 168590500
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 2387812
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]guanidine
CID 168592621
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
1-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylideneamino]guanidine
CID 5494118
2-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]guanidine
CID 66842140

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine (CID 91364850) is 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine is COc1cc(C=NN=C(N)N)c(Br)c(OC)c1OC.
What is the InChIKey of 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine?
The InChIKey is KISCLZBVUSOLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3/c1-17-7-4-6(5-15-16-11(13)14)8(12)10(19-3)9(7)18-2/h4-5H,1-3H3,(H4,13,14,16).
What are the key properties of 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine?
2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine has a molecular weight of 331.17 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3,4,5-trimethoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 91364850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).