3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine

C14H14BrClN2O — CID 80722933

IUPAC3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C14H14BrClN2O/c1-2-19-12-7-10(17)6-11(8-12)18-14-4-3-9(15)5-13(14)16/h3-8,18H,2,17H2,1H3
InChIKeyKKAOBIZVEXYKBG-UHFFFAOYSA-N
MW341.64 g/mol
LogP4.83
Rot. Bonds4

About 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine

3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine (PubChem CID 80722933) has the molecular formula C14H14BrClN2O and a molecular weight of 341.64 g/mol. Its IUPAC name is 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine
PubChem CID80722933
Molecular FormulaC14H14BrClN2O
Molecular Weight341.64 g/mol
Exact Mass340.00
IUPAC Name3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(Nc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C14H14BrClN2O/c1-2-19-12-7-10(17)6-11(8-12)18-14-4-3-9(15)5-13(14)16/h3-8,18H,2,17H2,1H3
InChIKeyKKAOBIZVEXYKBG-UHFFFAOYSA-N
XLogP4.83
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.64
LogP ≤ 54.83
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

3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine
CID 80721814
4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile
CID 107806999
4-N-(4-bromo-2-chlorophenyl)-2-ethoxybenzene-1,4-diamine
CID 63670967
3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine
CID 104725826
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80721829
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380
5-ethoxy-3-N-(2-methylphenyl)benzene-1,3-diamine
CID 80721684
5-ethoxy-3-N-(2-iodophenyl)benzene-1,3-diamine
CID 80722252
3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80723730
5-ethoxy-3-N-(4-fluorophenyl)benzene-1,3-diamine
CID 80723582
3-N-(3-chloro-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107363634
3-N-(2-chloro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721519

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine (CID 80722933) is 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine is CCOc1cc(N)cc(Nc2ccc(Br)cc2Cl)c1.
What is the InChIKey of 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine?
The InChIKey is KKAOBIZVEXYKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O/c1-2-19-12-7-10(17)6-11(8-12)18-14-4-3-9(15)5-13(14)16/h3-8,18H,2,17H2,1H3.
What are the key properties of 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine?
3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine has a molecular weight of 341.64 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine is sourced from PubChem (CID 80722933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).