3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline

C25H26N2O2 — CID 175964446

IUPAC3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline
SMILESCc1cc(N)cc(Oc2ccc3c(c2)C2CCC3C2Oc2cc(C)cc(N)c2)c1
InChIInChI=1S/C25H26N2O2/c1-14-7-16(26)11-19(9-14)28-18-3-4-21-22-5-6-23(24(21)13-18)25(22)29-20-10-15(2)8-17(27)12-20/h3-4,7-13,22-23,25H,5-6,26-27H2,1-2H3
InChIKeyOQPUATDOVFGASJ-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.68
Rot. Bonds4

About 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline

3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline (PubChem CID 175964446) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline.

Molecular Properties

Compound Name3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline
PubChem CID175964446
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline
SMILESCc1cc(N)cc(Oc2ccc3c(c2)C2CCC3C2Oc2cc(C)cc(N)c2)c1
InChIInChI=1S/C25H26N2O2/c1-14-7-16(26)11-19(9-14)28-18-3-4-21-22-5-6-23(24(21)13-18)25(22)29-20-10-15(2)8-17(27)12-20/h3-4,7-13,22-23,25H,5-6,26-27H2,1-2H3
InChIKeyOQPUATDOVFGASJ-UHFFFAOYSA-N
XLogP5.68
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline?
The IUPAC name of 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline (CID 175964446) is 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline.
What is the SMILES notation for 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline?
The canonical SMILES for 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline is Cc1cc(N)cc(Oc2ccc3c(c2)C2CCC3C2Oc2cc(C)cc(N)c2)c1.
What is the InChIKey of 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline?
The InChIKey is OQPUATDOVFGASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-14-7-16(26)11-19(9-14)28-18-3-4-21-22-5-6-23(24(21)13-18)25(22)29-20-10-15(2)8-17(27)12-20/h3-4,7-13,22-23,25H,5-6,26-27H2,1-2H3.
What are the key properties of 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline?
3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline has a molecular weight of 386.50 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-amino-5-methylphenoxy)-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]oxy]-5-methylaniline is sourced from PubChem (CID 175964446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).