2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine

C16H19BrN2O2 — CID 107571437

IUPAC2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(Nc2cc(C)c(Br)c(C)c2)cc1OC
InChIInChI=1S/C16H19BrN2O2/c1-9-5-11(6-10(2)16(9)17)19-13-8-15(21-4)14(20-3)7-12(13)18/h5-8,19H,18H2,1-4H3
InChIKeyNQFYSNNDFHDEHO-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.41
Rot. Bonds4

About 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine

2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine (PubChem CID 107571437) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine
PubChem CID107571437
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(Nc2cc(C)c(Br)c(C)c2)cc1OC
InChIInChI=1S/C16H19BrN2O2/c1-9-5-11(6-10(2)16(9)17)19-13-8-15(21-4)14(20-3)7-12(13)18/h5-8,19H,18H2,1-4H3
InChIKeyNQFYSNNDFHDEHO-UHFFFAOYSA-N
XLogP4.41
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107571396
4-bromo-5-fluoro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 116735679
2-N-(3-chloro-4-methoxyphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83004208
4-(2-amino-4,5-dimethoxyanilino)benzonitrile
CID 83001038
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
4,5-dimethoxy-2-N-[3-(methoxymethyl)phenyl]benzene-1,2-diamine
CID 83004428
4-fluoro-5-methoxy-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 63600094
2-N-(2-bromo-6-fluorophenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 107596753
4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 29066562
4-methoxy-1-N-phenyl-5-phenylmethoxybenzene-1,2-diamine
CID 72699042
1-N-(5-bromo-2-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62912318
2-fluoro-5-methoxy-1-N-(4-methoxy-3-methylphenyl)benzene-1,4-diamine
CID 107258978

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine (CID 107571437) is 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine is COc1cc(N)c(Nc2cc(C)c(Br)c(C)c2)cc1OC.
What is the InChIKey of 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine?
The InChIKey is NQFYSNNDFHDEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-9-5-11(6-10(2)16(9)17)19-13-8-15(21-4)14(20-3)7-12(13)18/h5-8,19H,18H2,1-4H3.
What are the key properties of 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine?
2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine has a molecular weight of 351.24 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-3,5-dimethylphenyl)-4,5-dimethoxybenzene-1,2-diamine is sourced from PubChem (CID 107571437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).