3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine

C13H13BrN2O — CID 54968360

IUPAC3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine
SMILESCOc1ccc(Br)cc1Nc1cccc(N)c1
InChIInChI=1S/C13H13BrN2O/c1-17-13-6-5-9(14)7-12(13)16-11-4-2-3-10(15)8-11/h2-8,16H,15H2,1H3
InChIKeyOPQBKPLODYEOSL-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.78
Rot. Bonds3

About 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine

3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine (PubChem CID 54968360) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine
PubChem CID54968360
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine
SMILESCOc1ccc(Br)cc1Nc1cccc(N)c1
InChIInChI=1S/C13H13BrN2O/c1-17-13-6-5-9(14)7-12(13)16-11-4-2-3-10(15)8-11/h2-8,16H,15H2,1H3
InChIKeyOPQBKPLODYEOSL-UHFFFAOYSA-N
XLogP3.78
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-N-(5-bromo-2-methoxyphenyl)pyridine-3,5-diamine
CID 113423853
1-N-(5-bromo-2-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62912318
2-amino-4-(5-bromo-2-methoxyanilino)benzenesulfonamide
CID 79466769
N-(5-bromo-2-methoxyphenyl)-2-chloropyridin-4-amine
CID 102824089
3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 65484974
4-N-(5-bromo-2-methoxyphenyl)-2-N-methylpyridine-2,4-diamine
CID 113367654
4-N-(5-bromo-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 80804517
2-N-(5-bromo-2-methoxyphenyl)-4-fluorobenzene-1,2-diamine
CID 55068109
6-N-(5-bromo-2-methoxyphenyl)-2-N-methylpyridine-2,6-diamine
CID 80804696
4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile
CID 81281831
5-fluoro-N-(3-fluorophenyl)-2-methoxyaniline
CID 82537168
5-chloro-N-(3-chlorophenyl)-2-methoxyaniline
CID 82536935

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine (CID 54968360) is 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine is COc1ccc(Br)cc1Nc1cccc(N)c1.
What is the InChIKey of 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine?
The InChIKey is OPQBKPLODYEOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-17-13-6-5-9(14)7-12(13)16-11-4-2-3-10(15)8-11/h2-8,16H,15H2,1H3.
What are the key properties of 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine?
3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine has a molecular weight of 293.16 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine is sourced from PubChem (CID 54968360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).