4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol

C42H52N2O4 — CID 70023317

IUPAC4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol
SMILESCc1cc(N)cc(C)c1Oc1ccc(O)c(CC(C2CCCC2)C(CC2CCCC2)c2cc(Oc3c(C)cc(N)cc3C)ccc2O)c1
InChIInChI=1S/C42H52N2O4/c1-25-17-32(43)18-26(2)41(25)47-34-13-15-39(45)31(22-34)23-36(30-11-7-8-12-30)37(21-29-9-5-6-10-29)38-24-35(14-16-40(38)46)48-42-27(3)19-33(44)20-28(42)4/h13-20,22,24,29-30,36-37,45-46H,5-12,21,23,43-44H2,1-4H3
InChIKeyOQPZNIPCRBEAHN-UHFFFAOYSA-N
MW648.89 g/mol
LogP10.79
Rot. Bonds11

About 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol

4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol (PubChem CID 70023317) has the molecular formula C42H52N2O4 and a molecular weight of 648.89 g/mol. Its IUPAC name is 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol.

Molecular Properties

Compound Name4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol
PubChem CID70023317
Molecular FormulaC42H52N2O4
Molecular Weight648.89 g/mol
Exact Mass648.39
IUPAC Name4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol
SMILESCc1cc(N)cc(C)c1Oc1ccc(O)c(CC(C2CCCC2)C(CC2CCCC2)c2cc(Oc3c(C)cc(N)cc3C)ccc2O)c1
InChIInChI=1S/C42H52N2O4/c1-25-17-32(43)18-26(2)41(25)47-34-13-15-39(45)31(22-34)23-36(30-11-7-8-12-30)37(21-29-9-5-6-10-29)38-24-35(14-16-40(38)46)48-42-27(3)19-33(44)20-28(42)4/h13-20,22,24,29-30,36-37,45-46H,5-12,21,23,43-44H2,1-4H3
InChIKeyOQPZNIPCRBEAHN-UHFFFAOYSA-N
XLogP10.79
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4'-((1,1'-Biphenyl)-2,5-diylbis(oxy))bis(benzenamine)
CID 125103
3,3',5,5'-Tetramethyl-4,4'-bis(p-aminophenoxy)biphenyl
CID 15135150
1,4-Bis(4-aminophenoxy)-2-tert-butylbenzene
CID 15935091
1,4-Bis(4-aminophenoxy)triptycene
CID 102055661
4-(4-Amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol
CID 19030098
4-(7-Amino-5-methylindan-4-yloxy)-2-(4-fluorobenzyl)phenol
CID 23031242
4-(4-Amino-2,6-dimethylphenoxy)-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]phenol
CID 69973175
2,5-Bis[2-(trifluoromethyl)-4-aminophenoxy]-3'-(trifluoromethyl)biphenyl
CID 90256541
4-[4-[4-Amino-2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline
CID 90265795
4-[4-[4-Amino-2-(trifluoromethyl)phenoxy]-3-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylaniline
CID 90265797
4-[4-[4-Amino-2-(trifluoromethyl)phenoxy]-3-[3-(fluoromethyl)phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 90268482
4-[4-(4-Aminophenoxy)-3-[3-(trifluoromethyl)phenyl]phenoxy]aniline
CID 101137752

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol?
The IUPAC name of 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol (CID 70023317) is 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol.
What is the SMILES notation for 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol?
The canonical SMILES for 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol is Cc1cc(N)cc(C)c1Oc1ccc(O)c(CC(C2CCCC2)C(CC2CCCC2)c2cc(Oc3c(C)cc(N)cc3C)ccc2O)c1.
What is the InChIKey of 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol?
The InChIKey is OQPZNIPCRBEAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O4/c1-25-17-32(43)18-26(2)41(25)47-34-13-15-39(45)31(22-34)23-36(30-11-7-8-12-30)37(21-29-9-5-6-10-29)38-24-35(14-16-40(38)46)48-42-27(3)19-33(44)20-28(42)4/h13-20,22,24,29-30,36-37,45-46H,5-12,21,23,43-44H2,1-4H3.
What are the key properties of 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol?
4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol has a molecular weight of 648.89 g/mol, XLogP of 10.79, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-dimethylphenoxy)-2-[3-[5-(4-amino-2,6-dimethylphenoxy)-2-hydroxyphenyl]-2,4-dicyclopentylbutyl]phenol is sourced from PubChem (CID 70023317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).