3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine

C15H16Cl2N2O — CID 104725826

IUPAC3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(Nc2cc(Cl)c(C)cc2Cl)c1
InChIInChI=1S/C15H16Cl2N2O/c1-3-20-12-6-10(18)5-11(7-12)19-15-8-13(16)9(2)4-14(15)17/h4-8,19H,3,18H2,1-2H3
InChIKeyALJIYRDIBRPGQK-UHFFFAOYSA-N
MW311.21 g/mol
LogP5.03
Rot. Bonds4

About 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine

3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine (PubChem CID 104725826) has the molecular formula C15H16Cl2N2O and a molecular weight of 311.21 g/mol. Its IUPAC name is 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine
PubChem CID104725826
Molecular FormulaC15H16Cl2N2O
Molecular Weight311.21 g/mol
Exact Mass310.06
IUPAC Name3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(Nc2cc(Cl)c(C)cc2Cl)c1
InChIInChI=1S/C15H16Cl2N2O/c1-3-20-12-6-10(18)5-11(7-12)19-15-8-13(16)9(2)4-14(15)17/h4-8,19H,3,18H2,1-2H3
InChIKeyALJIYRDIBRPGQK-UHFFFAOYSA-N
XLogP5.03
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.21
LogP ≤ 55.03
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

5-ethoxy-3-N-(2-methylphenyl)benzene-1,3-diamine
CID 80721684
3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine
CID 80722933
4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile
CID 107806999
5-ethoxy-3-N-(2-iodophenyl)benzene-1,3-diamine
CID 80722252
3-N-(3-chloro-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107363634
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80721829
5-ethoxy-3-N-(4-fluorophenyl)benzene-1,3-diamine
CID 80723582
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380
3-N-(4-bromophenyl)-5-ethoxybenzene-1,3-diamine
CID 80721814
3-ethoxy-5-methylaniline
CID 67863452
3,5-diethoxyaniline
CID 22605063
5-ethoxy-3-N-(4-methylsulfanylphenyl)benzene-1,3-diamine
CID 80722731

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine (CID 104725826) is 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine is CCOc1cc(N)cc(Nc2cc(Cl)c(C)cc2Cl)c1.
What is the InChIKey of 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine?
The InChIKey is ALJIYRDIBRPGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O/c1-3-20-12-6-10(18)5-11(7-12)19-15-8-13(16)9(2)4-14(15)17/h4-8,19H,3,18H2,1-2H3.
What are the key properties of 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine?
3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine has a molecular weight of 311.21 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-dichloro-4-methylphenyl)-5-ethoxybenzene-1,3-diamine is sourced from PubChem (CID 104725826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).