2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine

C13H12BrIN2O — CID 114258756

IUPAC2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(N)c(Nc2ccc(Br)c(I)c2)c1
InChIInChI=1S/C13H12BrIN2O/c1-18-9-3-5-12(16)13(7-9)17-8-2-4-10(14)11(15)6-8/h2-7,17H,16H2,1H3
InChIKeyWMUMUVGLALGLJX-UHFFFAOYSA-N
MW419.06 g/mol
LogP4.39
Rot. Bonds3

About 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine

2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine (PubChem CID 114258756) has the molecular formula C13H12BrIN2O and a molecular weight of 419.06 g/mol. Its IUPAC name is 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine
PubChem CID114258756
Molecular FormulaC13H12BrIN2O
Molecular Weight419.06 g/mol
Exact Mass417.92
IUPAC Name2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(N)c(Nc2ccc(Br)c(I)c2)c1
InChIInChI=1S/C13H12BrIN2O/c1-18-9-3-5-12(16)13(7-9)17-8-2-4-10(14)11(15)6-8/h2-7,17H,16H2,1H3
InChIKeyWMUMUVGLALGLJX-UHFFFAOYSA-N
XLogP4.39
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.06
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-iodo-4-methylphenyl)-4-methoxybenzene-1,2-diamine
CID 114257091
4-methoxy-2-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 69243063
2-N-(4-fluoro-3-methoxyphenyl)-4-methoxybenzene-1,2-diamine
CID 114837286
2-N-(2-bromo-6-fluorophenyl)-4-methoxybenzene-1,2-diamine
CID 107596750
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
4-N-(4-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 43436240
4-chloro-2-N-(3,5-dimethoxyphenyl)benzene-1,2-diamine
CID 115468540
1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590503
4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
CID 81282666
2-iodo-5-methoxyaniline
CID 11139508
4-N-(2-bromo-5-methoxyphenyl)pyrimidine-4,5-diamine
CID 79918834
4-N-(2,4-dibromophenyl)-2-methoxybenzene-1,4-diamine
CID 63670354

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine (CID 114258756) is 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine is COc1ccc(N)c(Nc2ccc(Br)c(I)c2)c1.
What is the InChIKey of 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine?
The InChIKey is WMUMUVGLALGLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2O/c1-18-9-3-5-12(16)13(7-9)17-8-2-4-10(14)11(15)6-8/h2-7,17H,16H2,1H3.
What are the key properties of 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine?
2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine has a molecular weight of 419.06 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-3-iodophenyl)-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 114258756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).