N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline

C34H46BrNO2 — CID 53439882

IUPACN-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline
SMILESCCCCC(CC)COc1ccc(N(c2ccc(Br)cc2)c2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C34H46BrNO2/c1-5-9-11-27(7-3)25-37-33-21-17-31(18-22-33)36(30-15-13-29(35)14-16-30)32-19-23-34(24-20-32)38-26-28(8-4)12-10-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3
InChIKeyIBNDUCBIJXFUIS-UHFFFAOYSA-N
MW580.65 g/mol
LogP11.11
Rot. Bonds17

About N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline

N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline (PubChem CID 53439882) has the molecular formula C34H46BrNO2 and a molecular weight of 580.65 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline
PubChem CID53439882
Molecular FormulaC34H46BrNO2
Molecular Weight580.65 g/mol
Exact Mass579.27
IUPAC NameN-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline
SMILESCCCCC(CC)COc1ccc(N(c2ccc(Br)cc2)c2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C34H46BrNO2/c1-5-9-11-27(7-3)25-37-33-21-17-31(18-22-33)36(30-15-13-29(35)14-16-30)32-19-23-34(24-20-32)38-26-28(8-4)12-10-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3
InChIKeyIBNDUCBIJXFUIS-UHFFFAOYSA-N
XLogP11.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline?
The IUPAC name of N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline (CID 53439882) is N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline.
What is the SMILES notation for N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline?
The canonical SMILES for N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline is CCCCC(CC)COc1ccc(N(c2ccc(Br)cc2)c2ccc(OCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline?
The InChIKey is IBNDUCBIJXFUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46BrNO2/c1-5-9-11-27(7-3)25-37-33-21-17-31(18-22-33)36(30-15-13-29(35)14-16-30)32-19-23-34(24-20-32)38-26-28(8-4)12-10-6-2/h13-24,27-28H,5-12,25-26H2,1-4H3.
What are the key properties of N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline?
N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline has a molecular weight of 580.65 g/mol, XLogP of 11.11, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]aniline is sourced from PubChem (CID 53439882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).