4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline

C36H38N2O2 — CID 54524749

IUPAC4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline
SMILESCc1cc(C23CCC(C2)C2CCCC23c2cccc(C)c2Oc2ccc(N)cc2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C36H38N2O2/c1-23-5-3-6-32(34(23)40-30-15-11-28(38)12-16-30)36-19-4-7-31(36)25-18-20-35(36,22-25)26-8-17-33(24(2)21-26)39-29-13-9-27(37)10-14-29/h3,5-6,8-17,21,25,31H,4,7,18-20,22,37-38H2,1-2H3
InChIKeyYSIRGPKDAANWGY-UHFFFAOYSA-N
MW530.71 g/mol
LogP8.84
Rot. Bonds6

About 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline

4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline (PubChem CID 54524749) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline
PubChem CID54524749
Molecular FormulaC36H38N2O2
Molecular Weight530.71 g/mol
Exact Mass530.29
IUPAC Name4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline
SMILESCc1cc(C23CCC(C2)C2CCCC23c2cccc(C)c2Oc2ccc(N)cc2)ccc1Oc1ccc(N)cc1
InChIInChI=1S/C36H38N2O2/c1-23-5-3-6-32(34(23)40-30-15-11-28(38)12-16-30)36-19-4-7-31(36)25-18-20-35(36,22-25)26-8-17-33(24(2)21-26)39-29-13-9-27(37)10-14-29/h3,5-6,8-17,21,25,31H,4,7,18-20,22,37-38H2,1-2H3
InChIKeyYSIRGPKDAANWGY-UHFFFAOYSA-N
XLogP8.84
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 58.84
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline?
The IUPAC name of 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline (CID 54524749) is 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline.
What is the SMILES notation for 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline?
The canonical SMILES for 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline is Cc1cc(C23CCC(C2)C2CCCC23c2cccc(C)c2Oc2ccc(N)cc2)ccc1Oc1ccc(N)cc1.
What is the InChIKey of 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline?
The InChIKey is YSIRGPKDAANWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O2/c1-23-5-3-6-32(34(23)40-30-15-11-28(38)12-16-30)36-19-4-7-31(36)25-18-20-35(36,22-25)26-8-17-33(24(2)21-26)39-29-13-9-27(37)10-14-29/h3,5-6,8-17,21,25,31H,4,7,18-20,22,37-38H2,1-2H3.
What are the key properties of 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline?
4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline has a molecular weight of 530.71 g/mol, XLogP of 8.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-(4-aminophenoxy)-3-methylphenyl]-1-tricyclo[5.2.1.02,6]decanyl]-2-methylphenoxy]aniline is sourced from PubChem (CID 54524749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).