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

C34H46BrNO2 — CID 98047352

IUPACN-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
SMILESCCCC[C@@H](CC)COc1ccc(N(c2ccc(Br)cc2)c2ccc(OC[C@H](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/t27-,28-/m1/s1
InChIKeyIBNDUCBIJXFUIS-VSGBNLITSA-N
MW580.65 g/mol
LogP11.11
Rot. Bonds17

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

N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline (PubChem CID 98047352) has the molecular formula C34H46BrNO2 and a molecular weight of 580.65 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
PubChem CID98047352
Molecular FormulaC34H46BrNO2
Molecular Weight580.65 g/mol
Exact Mass579.27
IUPAC NameN-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
SMILESCCCC[C@@H](CC)COc1ccc(N(c2ccc(Br)cc2)c2ccc(OC[C@H](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/t27-,28-/m1/s1
InChIKeyIBNDUCBIJXFUIS-VSGBNLITSA-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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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
4-[(E)-2-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]-2,5-bis(2-ethylhexoxy)phenyl]ethenyl]-N,N-bis(4-bromophenyl)aniline
CID 59629901
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
N-(4-bromophenyl)-4-(2-methylpropoxy)-N-[4-(2-methylpropoxy)phenyl]aniline
CID 90278077
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]-N,N-bis[4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]phenyl]aniline
CID 118468095
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene
CID 175496106
3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 102028757
4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline
CID 145157801

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline?
The IUPAC name of N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline (CID 98047352) is N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline.
What is the SMILES notation for N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline?
The canonical SMILES for N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline is CCCC[C@@H](CC)COc1ccc(N(c2ccc(Br)cc2)c2ccc(OC[C@H](CC)CCCC)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline?
The InChIKey is IBNDUCBIJXFUIS-VSGBNLITSA-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/t27-,28-/m1/s1.
What are the key properties of N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline?
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-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-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline is sourced from PubChem (CID 98047352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).