2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine

C10H14BrN5O — CID 168603340

IUPAC2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCOc1cc(Br)cc(/N=C(\N)N=C(N)N)c1C
InChIInChI=1S/C10H14BrN5O/c1-5-7(15-10(14)16-9(12)13)3-6(11)4-8(5)17-2/h3-4H,1-2H3,(H6,12,13,14,15,16)
InChIKeyIHNQBELORDBPTB-UHFFFAOYSA-N
MW300.16 g/mol
LogP0.99
Rot. Bonds2

About 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine

2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168603340) has the molecular formula C10H14BrN5O and a molecular weight of 300.16 g/mol. Its IUPAC name is 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine
PubChem CID168603340
Molecular FormulaC10H14BrN5O
Molecular Weight300.16 g/mol
Exact Mass299.04
IUPAC Name2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCOc1cc(Br)cc(/N=C(\N)N=C(N)N)c1C
InChIInChI=1S/C10H14BrN5O/c1-5-7(15-10(14)16-9(12)13)3-6(11)4-8(5)17-2/h3-4H,1-2H3,(H6,12,13,14,15,16)
InChIKeyIHNQBELORDBPTB-UHFFFAOYSA-N
XLogP0.99
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

5-bromo-1-isocyanato-3-methoxy-2-methylbenzene
CID 169353545
1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
CID 168604047
1-(diaminomethylidene)-2-(2,5-dimethoxyphenyl)guanidine
CID 2968809
2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168605908
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168602205
5-bromo-3-methoxy-2-methylaniline
CID 27274725
1-(diaminomethylidene)-2-(2-methoxy-5-methyl-4-phenylphenyl)guanidine
CID 168601679
1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
2-(3-bromo-4-fluoro-2-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168605355
1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine
CID 168605867

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine (CID 168603340) is 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine is COc1cc(Br)cc(/N=C(\N)N=C(N)N)c1C.
What is the InChIKey of 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is IHNQBELORDBPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O/c1-5-7(15-10(14)16-9(12)13)3-6(11)4-8(5)17-2/h3-4H,1-2H3,(H6,12,13,14,15,16).
What are the key properties of 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine?
2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 300.16 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168603340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).