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

C33H36N2O2 — CID 139673064

IUPAC4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline
SMILESCc1cc(C)c(Oc2ccc(N)cc2)c(C2(c3cc(C)cc(C)c3Oc3ccc(N)cc3)CCCC2)c1
InChIInChI=1S/C33H36N2O2/c1-21-17-23(3)31(36-27-11-7-25(34)8-12-27)29(19-21)33(15-5-6-16-33)30-20-22(2)18-24(4)32(30)37-28-13-9-26(35)10-14-28/h7-14,17-20H,5-6,15-16,34-35H2,1-4H3
InChIKeyDTOQPGKPYZUFSN-UHFFFAOYSA-N
MW492.66 g/mol
LogP8.53
Rot. Bonds6

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

4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline (PubChem CID 139673064) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline.

Molecular Properties

Compound Name4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline
PubChem CID139673064
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC Name4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline
SMILESCc1cc(C)c(Oc2ccc(N)cc2)c(C2(c3cc(C)cc(C)c3Oc3ccc(N)cc3)CCCC2)c1
InChIInChI=1S/C33H36N2O2/c1-21-17-23(3)31(36-27-11-7-25(34)8-12-27)29(19-21)33(15-5-6-16-33)30-20-22(2)18-24(4)32(30)37-28-13-9-26(35)10-14-28/h7-14,17-20H,5-6,15-16,34-35H2,1-4H3
InChIKeyDTOQPGKPYZUFSN-UHFFFAOYSA-N
XLogP8.53
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-aminoethyl)-2,6-dimethylphenoxy]aniline
CID 144504905
4-[4-(4-aminophenoxy)-2,3,5-trimethylphenoxy]aniline
CID 15373716
4-[3-(4-aminophenoxy)-5-methylphenoxy]aniline
CID 59187914
4-[3-(2,4,6-trimethylphenoxy)propoxy]aniline
CID 61218955
2-(4-chlorophenoxy)-1,3,5-trimethylbenzene
CID 91665368
4-[3-(4-aminophenoxy)-2,5-dimethylphenoxy]aniline
CID 139877807
4-[2-[[2-(4-aminophenoxy)-3,5,6-trimethylphenyl]methyl]-3,4,6-trimethylphenoxy]aniline
CID 22141605
4-[4-[9-[4-(4-aminophenoxy)-2,3,5-trimethylphenyl]fluoren-9-yl]-2,3,6-trimethylphenoxy]aniline
CID 139669163
4-[4-[1-[4-(4-aminophenoxy)-3-fluorophenyl]cyclopentyl]-2-fluorophenoxy]aniline
CID 139669166
3,5-dimethyl-4-(2,4,6-trimethylphenoxy)aniline
CID 167658948
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873658
4-(6,8-dimethylquinolin-4-yl)oxyaniline
CID 54773300

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline?
The IUPAC name of 4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline (CID 139673064) is 4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline.
What is the SMILES notation for 4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline?
The canonical SMILES for 4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline is Cc1cc(C)c(Oc2ccc(N)cc2)c(C2(c3cc(C)cc(C)c3Oc3ccc(N)cc3)CCCC2)c1.
What is the InChIKey of 4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline?
The InChIKey is DTOQPGKPYZUFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-21-17-23(3)31(36-27-11-7-25(34)8-12-27)29(19-21)33(15-5-6-16-33)30-20-22(2)18-24(4)32(30)37-28-13-9-26(35)10-14-28/h7-14,17-20H,5-6,15-16,34-35H2,1-4H3.
What are the key properties of 4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline?
4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline has a molecular weight of 492.66 g/mol, XLogP of 8.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(4-aminophenoxy)-3,5-dimethylphenyl]cyclopentyl]-4,6-dimethylphenoxy]aniline is sourced from PubChem (CID 139673064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).