4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine

C15H15BrCl2N2O — CID 107787009

IUPAC4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(Nc2ccc(Br)c(Cl)c2Cl)ccc1N
InChIInChI=1S/C15H15BrCl2N2O/c1-8(2)21-13-7-9(3-5-11(13)19)20-12-6-4-10(16)14(17)15(12)18/h3-8,20H,19H2,1-2H3
InChIKeyZITAISPTWWDFBO-UHFFFAOYSA-N
MW390.11 g/mol
LogP5.87
Rot. Bonds4

About 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine

4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine (PubChem CID 107787009) has the molecular formula C15H15BrCl2N2O and a molecular weight of 390.11 g/mol. Its IUPAC name is 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine
PubChem CID107787009
Molecular FormulaC15H15BrCl2N2O
Molecular Weight390.11 g/mol
Exact Mass387.97
IUPAC Name4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine
SMILESCC(C)Oc1cc(Nc2ccc(Br)c(Cl)c2Cl)ccc1N
InChIInChI=1S/C15H15BrCl2N2O/c1-8(2)21-13-7-9(3-5-11(13)19)20-12-6-4-10(16)14(17)15(12)18/h3-8,20H,19H2,1-2H3
InChIKeyZITAISPTWWDFBO-UHFFFAOYSA-N
XLogP5.87
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.11
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-bromo-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002014
4-N-(3-bromo-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 107633687
4-N-(5-chloro-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002794
4-N-(3-bromo-4-methoxyphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83005307
methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792948
4-N-(4-fluoro-2-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83001941
4-N-(4-chloro-3-fluorophenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002172
4-N-(2,3-dimethylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002233
1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine
CID 107794769
3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile
CID 83005086
4-bromo-2-propan-2-yloxyaniline
CID 50998232
4-(2,2-dimethylhydrazinyl)-2-propan-2-yloxyaniline
CID 83012844

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine?
The IUPAC name of 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine (CID 107787009) is 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine?
The canonical SMILES for 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine is CC(C)Oc1cc(Nc2ccc(Br)c(Cl)c2Cl)ccc1N.
What is the InChIKey of 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine?
The InChIKey is ZITAISPTWWDFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrCl2N2O/c1-8(2)21-13-7-9(3-5-11(13)19)20-12-6-4-10(16)14(17)15(12)18/h3-8,20H,19H2,1-2H3.
What are the key properties of 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine?
4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine has a molecular weight of 390.11 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine is sourced from PubChem (CID 107787009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).