4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline

C28H24Br4N2O2 — CID 141086120

IUPAC4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline
SMILESCC(c1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1)C(C)c1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1
InChIInChI=1S/C28H24Br4N2O2/c1-15(17-11-23(29)27(24(30)12-17)35-21-7-3-19(33)4-8-21)16(2)18-13-25(31)28(26(32)14-18)36-22-9-5-20(34)6-10-22/h3-16H,33-34H2,1-2H3
InChIKeyZXKGNPXFFSPNKH-UHFFFAOYSA-N
MW740.13 g/mol
LogP10.39
Rot. Bonds7

About 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline

4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline (PubChem CID 141086120) has the molecular formula C28H24Br4N2O2 and a molecular weight of 740.13 g/mol. Its IUPAC name is 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline.

Molecular Properties

Compound Name4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline
PubChem CID141086120
Molecular FormulaC28H24Br4N2O2
Molecular Weight740.13 g/mol
Exact Mass735.86
IUPAC Name4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline
SMILESCC(c1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1)C(C)c1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1
InChIInChI=1S/C28H24Br4N2O2/c1-15(17-11-23(29)27(24(30)12-17)35-21-7-3-19(33)4-8-21)16(2)18-13-25(31)28(26(32)14-18)36-22-9-5-20(34)6-10-22/h3-16H,33-34H2,1-2H3
InChIKeyZXKGNPXFFSPNKH-UHFFFAOYSA-N
XLogP10.39
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.13
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline?
The IUPAC name of 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline (CID 141086120) is 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline.
What is the SMILES notation for 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline?
The canonical SMILES for 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline is CC(c1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1)C(C)c1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1.
What is the InChIKey of 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline?
The InChIKey is ZXKGNPXFFSPNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br4N2O2/c1-15(17-11-23(29)27(24(30)12-17)35-21-7-3-19(33)4-8-21)16(2)18-13-25(31)28(26(32)14-18)36-22-9-5-20(34)6-10-22/h3-16H,33-34H2,1-2H3.
What are the key properties of 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline?
4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline has a molecular weight of 740.13 g/mol, XLogP of 10.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline is sourced from PubChem (CID 141086120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).