4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline

C45H58N2O2 — CID 19873653

IUPAC4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)CC2)CC1
InChIInChI=1S/C45H58N2O2/c1-6-7-8-9-34-10-12-35(13-11-34)36-22-24-45(25-23-36,37-26-30(2)43(31(3)27-37)48-41-18-14-39(46)15-19-41)38-28-32(4)44(33(5)29-38)49-42-20-16-40(47)17-21-42/h14-21,26-29,34-36H,6-13,22-25,46-47H2,1-5H3
InChIKeyNJVFVYRHURQZEQ-UHFFFAOYSA-N
MW658.97 g/mol
LogP12.53
Rot. Bonds11

About 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline

4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline (PubChem CID 19873653) has the molecular formula C45H58N2O2 and a molecular weight of 658.97 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
PubChem CID19873653
Molecular FormulaC45H58N2O2
Molecular Weight658.97 g/mol
Exact Mass658.45
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCC1CCC(C2CCC(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)CC2)CC1
InChIInChI=1S/C45H58N2O2/c1-6-7-8-9-34-10-12-35(13-11-34)36-22-24-45(25-23-36,37-26-30(2)43(31(3)27-37)48-41-18-14-39(46)15-19-41)38-28-32(4)44(33(5)29-38)49-42-20-16-40(47)17-21-42/h14-21,26-29,34-36H,6-13,22-25,46-47H2,1-5H3
InChIKeyNJVFVYRHURQZEQ-UHFFFAOYSA-N
XLogP12.53
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 512.53
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'}

Analyze 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873658
3-[4-[1-[4-(3-aminophenoxy)-3,5-dimethylphenyl]-4-(4-nonylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873644
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
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
CID 70662865
4-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
CID 139758884
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
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-[1-(4-hydroxyphenyl)-4-(4-nonylcyclohexyl)cyclohexyl]phenol
CID 19873605

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline (CID 19873653) is 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline is CCCCCC1CCC(C2CCC(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)(c3cc(C)c(Oc4ccc(N)cc4)c(C)c3)CC2)CC1.
What is the InChIKey of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
The InChIKey is NJVFVYRHURQZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N2O2/c1-6-7-8-9-34-10-12-35(13-11-34)36-22-24-45(25-23-36,37-26-30(2)43(31(3)27-37)48-41-18-14-39(46)15-19-41)38-28-32(4)44(33(5)29-38)49-42-20-16-40(47)17-21-42/h14-21,26-29,34-36H,6-13,22-25,46-47H2,1-5H3.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline?
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline has a molecular weight of 658.97 g/mol, XLogP of 12.53, 11 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)-3,5-dimethylphenyl]-4-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline is sourced from PubChem (CID 19873653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).