4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine

C16H19BrN2O — CID 115125378

IUPAC4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine
SMILESCOc1cc(C)c(N(C)c2ccc(Br)cc2N)cc1C
InChIInChI=1S/C16H19BrN2O/c1-10-8-16(20-4)11(2)7-15(10)19(3)14-6-5-12(17)9-13(14)18/h5-9H,18H2,1-4H3
InChIKeyAFNYISBSRUFLKD-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.42
Rot. Bonds3

About 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine

4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine (PubChem CID 115125378) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine
PubChem CID115125378
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine
SMILESCOc1cc(C)c(N(C)c2ccc(Br)cc2N)cc1C
InChIInChI=1S/C16H19BrN2O/c1-10-8-16(20-4)11(2)7-15(10)19(3)14-6-5-12(17)9-13(14)18/h5-9H,18H2,1-4H3
InChIKeyAFNYISBSRUFLKD-UHFFFAOYSA-N
XLogP4.42
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-dimethoxy-2-N,5-dimethylbenzene-1,2-diamine
CID 130552429
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,4-trimethylaniline
CID 63458833
4-bromo-1-N-methyl-1-N-thiophen-2-ylbenzene-1,2-diamine
CID 115125354
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-methoxy-N,N,4,5-tetramethylaniline
CID 117043608
4-bromo-1-N-methyl-1-N-(2-methyl-1H-indol-3-yl)benzene-1,2-diamine
CID 115125393
5-bromo-3-methoxy-2-methylaniline
CID 27274725
2-N,4,5-trimethyl-2-N-(2-methylphenyl)benzene-1,2-diamine
CID 114281251
4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 43570912
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098
4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine
CID 115125388

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine (CID 115125378) is 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine is COc1cc(C)c(N(C)c2ccc(Br)cc2N)cc1C.
What is the InChIKey of 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine?
The InChIKey is AFNYISBSRUFLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-10-8-16(20-4)11(2)7-15(10)19(3)14-6-5-12(17)9-13(14)18/h5-9H,18H2,1-4H3.
What are the key properties of 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine?
4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine has a molecular weight of 335.25 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(4-methoxy-2,5-dimethylphenyl)-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 115125378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).