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

C46H62N2O2 — CID 19873658

IUPAC4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCCCCCCCCC1CCC(c2cc(C)c(Oc3ccc(N)cc3)c(C)c2)(c2cc(C)c(Oc3ccc(N)cc3)c(C)c2)CC1
InChIInChI=1S/C46H62N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-37-25-27-46(28-26-37,38-29-33(2)44(34(3)30-38)49-42-21-17-40(47)18-22-42)39-31-35(4)45(36(5)32-39)50-43-23-19-41(48)20-24-43/h17-24,29-32,37H,6-16,25-28,47-48H2,1-5H3
InChIKeyIKOBLIUKXKWOHH-UHFFFAOYSA-N
MW675.01 g/mol
LogP13.46
Rot. Bonds17

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

4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline (PubChem CID 19873658) has the molecular formula C46H62N2O2 and a molecular weight of 675.01 g/mol. Its IUPAC name is 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
PubChem CID19873658
Molecular FormulaC46H62N2O2
Molecular Weight675.01 g/mol
Exact Mass674.48
IUPAC Name4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
SMILESCCCCCCCCCCCCC1CCC(c2cc(C)c(Oc3ccc(N)cc3)c(C)c2)(c2cc(C)c(Oc3ccc(N)cc3)c(C)c2)CC1
InChIInChI=1S/C46H62N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-37-25-27-46(28-26-37,38-29-33(2)44(34(3)30-38)49-42-21-17-40(47)18-22-42)39-31-35(4)45(36(5)32-39)50-43-23-19-41(48)20-24-43/h17-24,29-32,37H,6-16,25-28,47-48H2,1-5H3
InChIKeyIKOBLIUKXKWOHH-UHFFFAOYSA-N
XLogP13.46
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 513.46
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

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-(4-pentylcyclohexyl)cyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873653
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-heptylcyclohexyl]phenoxy]aniline
CID 19873674
4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
CID 70662865
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-[4-[1-[4-(4-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
CID 139758884
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-butylcyclohexyl]phenyl]methyl]aniline
CID 22316038

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline?
The IUPAC name of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline (CID 19873658) is 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline.
What is the SMILES notation for 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline?
The canonical SMILES for 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline is CCCCCCCCCCCCC1CCC(c2cc(C)c(Oc3ccc(N)cc3)c(C)c2)(c2cc(C)c(Oc3ccc(N)cc3)c(C)c2)CC1.
What is the InChIKey of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline?
The InChIKey is IKOBLIUKXKWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-37-25-27-46(28-26-37,38-29-33(2)44(34(3)30-38)49-42-21-17-40(47)18-22-42)39-31-35(4)45(36(5)32-39)50-43-23-19-41(48)20-24-43/h17-24,29-32,37H,6-16,25-28,47-48H2,1-5H3.
What are the key properties of 4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline?
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline has a molecular weight of 675.01 g/mol, XLogP of 13.46, 17 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-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline is sourced from PubChem (CID 19873658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).