4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline

C45H62N2 — CID 22919313

IUPAC4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline
SMILESCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCc2ccc(C(CCCC)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C45H62N2/c1-3-5-18-44(40-28-32-42(46)33-29-40)38-24-20-36(21-25-38)16-14-12-10-8-7-9-11-13-15-17-37-22-26-39(27-23-37)45(19-6-4-2)41-30-34-43(47)35-31-41/h20-35,44-45H,3-19,46-47H2,1-2H3
InChIKeyHORYXTPYVGGPSG-UHFFFAOYSA-N
MW631.01 g/mol
LogP12.79
Rot. Bonds22

About 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline

4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline (PubChem CID 22919313) has the molecular formula C45H62N2 and a molecular weight of 631.01 g/mol. Its IUPAC name is 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline.

Molecular Properties

Compound Name4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline
PubChem CID22919313
Molecular FormulaC45H62N2
Molecular Weight631.01 g/mol
Exact Mass630.49
IUPAC Name4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline
SMILESCCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCc2ccc(C(CCCC)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C45H62N2/c1-3-5-18-44(40-28-32-42(46)33-29-40)38-24-20-36(21-25-38)16-14-12-10-8-7-9-11-13-15-17-37-22-26-39(27-23-37)45(19-6-4-2)41-30-34-43(47)35-31-41/h20-35,44-45H,3-19,46-47H2,1-2H3
InChIKeyHORYXTPYVGGPSG-UHFFFAOYSA-N
XLogP12.79
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.01
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline
CID 22921067
4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline
CID 22921197
4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline
CID 22919132
4-[1-[4-[9-[4-[1-(4-aminophenyl)undecyl]phenyl]nonyl]phenyl]undecyl]aniline
CID 22919480
4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline
CID 22920456
4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline
CID 22920846
4-[1-[4-[15-[4-[1-(4-aminophenyl)butyl]phenyl]pentadecyl]phenyl]butyl]aniline
CID 22919336
4-[1-[4-[1-[4-[1-(4-aminophenyl)decyl]phenyl]pentyl]phenyl]decyl]aniline
CID 22919999
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]decyl]phenyl]pentyl]aniline
CID 22920190
4-[1-[4-[1-[4-[1-(4-aminophenyl)butyl]phenyl]pentyl]phenyl]butyl]aniline
CID 22919933
4-[1-(4-ethylphenyl)heptyl]aniline
CID 67687231

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline?
The IUPAC name of 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline (CID 22919313) is 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline.
What is the SMILES notation for 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline?
The canonical SMILES for 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline is CCCCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCc2ccc(C(CCCC)c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline?
The InChIKey is HORYXTPYVGGPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N2/c1-3-5-18-44(40-28-32-42(46)33-29-40)38-24-20-36(21-25-38)16-14-12-10-8-7-9-11-13-15-17-37-22-26-39(27-23-37)45(19-6-4-2)41-30-34-43(47)35-31-41/h20-35,44-45H,3-19,46-47H2,1-2H3.
What are the key properties of 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline?
4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline has a molecular weight of 631.01 g/mol, XLogP of 12.79, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline is sourced from PubChem (CID 22919313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).