4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine

C15H16BrFN2O — CID 115125388

IUPAC4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine
SMILESCCOc1ccc(N(C)c2ccc(Br)cc2N)cc1F
InChIInChI=1S/C15H16BrFN2O/c1-3-20-15-7-5-11(9-12(15)17)19(2)14-6-4-10(16)8-13(14)18/h4-9H,3,18H2,1-2H3
InChIKeyNPGBSKZTWYAKJM-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.34
Rot. Bonds4

About 4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine

4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine (PubChem CID 115125388) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine
PubChem CID115125388
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine
SMILESCCOc1ccc(N(C)c2ccc(Br)cc2N)cc1F
InChIInChI=1S/C15H16BrFN2O/c1-3-20-15-7-5-11(9-12(15)17)19(2)14-6-4-10(16)8-13(14)18/h4-9H,3,18H2,1-2H3
InChIKeyNPGBSKZTWYAKJM-UHFFFAOYSA-N
XLogP4.34
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.34
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

4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile
CID 63593061
2-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylacetamide
CID 115161900
2-N-(2,4-dimethylphenyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 63594129
N'-(4-ethoxy-3-fluorophenyl)-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251344
4-ethoxy-5-fluoro-2-N-methyl-2-N-propylbenzene-1,2-diamine
CID 63594460
2-N-(2,5-dibromophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63594469
4-(4-ethoxy-3-fluoro-N-methylanilino)cyclohexan-1-ol
CID 115149430
1-N-(4-ethylphenyl)-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 62001859
3-chloro-N-(4-ethoxy-3-fluorophenyl)-N-methylpropanamide
CID 115162416
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene
CID 65100839
4-amino-N-(4-ethoxy-3-fluorophenyl)-N,2-dimethylbutanamide
CID 115155974
4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 43570912

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine (CID 115125388) is 4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine is CCOc1ccc(N(C)c2ccc(Br)cc2N)cc1F.
What is the InChIKey of 4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine?
The InChIKey is NPGBSKZTWYAKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-3-20-15-7-5-11(9-12(15)17)19(2)14-6-4-10(16)8-13(14)18/h4-9H,3,18H2,1-2H3.
What are the key properties of 4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine?
4-bromo-1-N-(4-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine has a molecular weight of 339.21 g/mol, XLogP of 4.34, 4 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-ethoxy-3-fluorophenyl)-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 115125388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).