1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine

C12H12BrIN4O — CID 168630534

IUPAC1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1c(I)cc(Br)cc1C=Nn1cc(C)nc1N
InChIInChI=1S/C12H12BrIN4O/c1-7-6-18(12(15)17-7)16-5-8-3-9(13)4-10(14)11(8)19-2/h3-6H,1-2H3,(H2,15,17)
InChIKeyVGTMTOJGEOZLBS-UHFFFAOYSA-N
MW435.06 g/mol
LogP3.03
Rot. Bonds3

About 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine

1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168630534) has the molecular formula C12H12BrIN4O and a molecular weight of 435.06 g/mol. Its IUPAC name is 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
PubChem CID168630534
Molecular FormulaC12H12BrIN4O
Molecular Weight435.06 g/mol
Exact Mass433.92
IUPAC Name1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1c(I)cc(Br)cc1C=Nn1cc(C)nc1N
InChIInChI=1S/C12H12BrIN4O/c1-7-6-18(12(15)17-7)16-5-8-3-9(13)4-10(14)11(8)19-2/h3-6H,1-2H3,(H2,15,17)
InChIKeyVGTMTOJGEOZLBS-UHFFFAOYSA-N
XLogP3.03
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.06
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628488
1-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630518
1-[(5-bromo-2-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168600756
1-[(5-bromo-2-ethylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628874
1-[(4-iodo-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631305
1-[(3-bromo-5-methylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628683
1-[[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630950
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-iodo-6-methoxyphenol
CID 168630802
1-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629902
1-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630190
N-[(5-bromo-3-iodo-2-methoxyphenyl)methylidene]hydroxylamine
CID 57368892
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dibromophenol
CID 168630885

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine (CID 168630534) is 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine is COc1c(I)cc(Br)cc1C=Nn1cc(C)nc1N.
What is the InChIKey of 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is VGTMTOJGEOZLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN4O/c1-7-6-18(12(15)17-7)16-5-8-3-9(13)4-10(14)11(8)19-2/h3-6H,1-2H3,(H2,15,17).
What are the key properties of 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine?
1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 435.06 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-iodo-2-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168630534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).