1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine

C14H14BrClN2O — CID 104722286

IUPAC1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(Nc2cc(Cl)c(C)cc2Br)c(N)c1
InChIInChI=1S/C14H14BrClN2O/c1-8-5-10(15)14(7-11(8)16)18-13-4-3-9(19-2)6-12(13)17/h3-7,18H,17H2,1-2H3
InChIKeyGSKXUEIZBGVVBI-UHFFFAOYSA-N
MW341.64 g/mol
LogP4.75
Rot. Bonds3

About 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine

1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine (PubChem CID 104722286) has the molecular formula C14H14BrClN2O and a molecular weight of 341.64 g/mol. Its IUPAC name is 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine
PubChem CID104722286
Molecular FormulaC14H14BrClN2O
Molecular Weight341.64 g/mol
Exact Mass340.00
IUPAC Name1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(Nc2cc(Cl)c(C)cc2Br)c(N)c1
InChIInChI=1S/C14H14BrClN2O/c1-8-5-10(15)14(7-11(8)16)18-13-4-3-9(19-2)6-12(13)17/h3-7,18H,17H2,1-2H3
InChIKeyGSKXUEIZBGVVBI-UHFFFAOYSA-N
XLogP4.75
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.64
LogP ≤ 54.75
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

methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725063
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
CID 115124931
1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine
CID 113445347
2-chloro-4-N-(2,4-dimethoxyphenyl)-5-methylbenzene-1,4-diamine
CID 115554471
1-N-(2-bromo-5-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590503
4,5-dichloro-N-(4-methoxy-2-methylphenyl)-2-methylaniline
CID 139788451
2-chloro-1-N-(4-methoxy-2-methylphenyl)benzene-1,4-diamine
CID 62867858
5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 104722313
N-(2-amino-4-methoxyphenyl)-3-bromo-4-chlorobenzamide
CID 107997479
4-fluoro-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 62868013
4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116735392

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine (CID 104722286) is 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine is COc1ccc(Nc2cc(Cl)c(C)cc2Br)c(N)c1.
What is the InChIKey of 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine?
The InChIKey is GSKXUEIZBGVVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O/c1-8-5-10(15)14(7-11(8)16)18-13-4-3-9(19-2)6-12(13)17/h3-7,18H,17H2,1-2H3.
What are the key properties of 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine?
1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine has a molecular weight of 341.64 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 104722286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).