4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline

C45H58N2O2 — CID 70662865

IUPAC4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
SMILESCCCCCCCC1CCC(C(C)C2CCC(c3ccc(Oc4ccc(N)cc4)cc3)(c3ccc(Oc4ccc(N)cc4)cc3)CC2)CC1
InChIInChI=1S/C45H58N2O2/c1-3-4-5-6-7-8-34-9-11-35(12-10-34)33(2)36-29-31-45(32-30-36,37-13-21-41(22-14-37)48-43-25-17-39(46)18-26-43)38-15-23-42(24-16-38)49-44-27-19-40(47)20-28-44/h13-28,33-36H,3-12,29-32,46-47H2,1-2H3
InChIKeyNIBGKJJHACMHGK-UHFFFAOYSA-N
MW658.97 g/mol
LogP12.71
Rot. Bonds14

About 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline

4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline (PubChem CID 70662865) has the molecular formula C45H58N2O2 and a molecular weight of 658.97 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
PubChem CID70662865
Molecular FormulaC45H58N2O2
Molecular Weight658.97 g/mol
Exact Mass658.45
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
SMILESCCCCCCCC1CCC(C(C)C2CCC(c3ccc(Oc4ccc(N)cc4)cc3)(c3ccc(Oc4ccc(N)cc4)cc3)CC2)CC1
InChIInChI=1S/C45H58N2O2/c1-3-4-5-6-7-8-34-9-11-35(12-10-34)33(2)36-29-31-45(32-30-36,37-13-21-41(22-14-37)48-43-25-17-39(46)18-26-43)38-15-23-42(24-16-38)49-44-27-19-40(47)20-28-44/h13-28,33-36H,3-12,29-32,46-47H2,1-2H3
InChIKeyNIBGKJJHACMHGK-UHFFFAOYSA-N
XLogP12.71
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 512.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-pentadecylcyclohexyl)cyclohexyl]phenoxy]aniline;3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]phenoxy]aniline
CID 160676942
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316145
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873658
(4-aminophenyl) 4-[1-(4-hexylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 22157228
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873627
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-octylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873635
4-[1-[4-[1-[4-[1-(4-aminophenyl)heptyl]phenyl]-4-hexylcyclohexyl]phenyl]heptyl]aniline
CID 18976734
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline
CID 22920819
4-[1-[4-[1-[4-[1-(4-aminophenyl)hexyl]phenyl]-4-decylcyclohexyl]phenyl]hexyl]aniline
CID 22920527

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline (CID 70662865) is 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline is CCCCCCCC1CCC(C(C)C2CCC(c3ccc(Oc4ccc(N)cc4)cc3)(c3ccc(Oc4ccc(N)cc4)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline?
The InChIKey is NIBGKJJHACMHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N2O2/c1-3-4-5-6-7-8-34-9-11-35(12-10-34)33(2)36-29-31-45(32-30-36,37-13-21-41(22-14-37)48-43-25-17-39(46)18-26-43)38-15-23-42(24-16-38)49-44-27-19-40(47)20-28-44/h13-28,33-36H,3-12,29-32,46-47H2,1-2H3.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline?
4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline has a molecular weight of 658.97 g/mol, XLogP of 12.71, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline is sourced from PubChem (CID 70662865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).