4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline

C26H25N3O — CID 175264996

IUPAC4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline
SMILESCc1cc(N2CCC(c3ccc(N)cc3)C2)c2cc(Oc3ccccc3)ccc2n1
InChIInChI=1S/C26H25N3O/c1-18-15-26(29-14-13-20(17-29)19-7-9-21(27)10-8-19)24-16-23(11-12-25(24)28-18)30-22-5-3-2-4-6-22/h2-12,15-16,20H,13-14,17,27H2,1H3
InChIKeyJBZGSWROHAOWCL-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.91
Rot. Bonds4

About 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline

4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline (PubChem CID 175264996) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline.

Molecular Properties

Compound Name4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline
PubChem CID175264996
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline
SMILESCc1cc(N2CCC(c3ccc(N)cc3)C2)c2cc(Oc3ccccc3)ccc2n1
InChIInChI=1S/C26H25N3O/c1-18-15-26(29-14-13-20(17-29)19-7-9-21(27)10-8-19)24-16-23(11-12-25(24)28-18)30-22-5-3-2-4-6-22/h2-12,15-16,20H,13-14,17,27H2,1H3
InChIKeyJBZGSWROHAOWCL-UHFFFAOYSA-N
XLogP5.91
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
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 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline?
The IUPAC name of 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline (CID 175264996) is 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline.
What is the SMILES notation for 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline?
The canonical SMILES for 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline is Cc1cc(N2CCC(c3ccc(N)cc3)C2)c2cc(Oc3ccccc3)ccc2n1.
What is the InChIKey of 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline?
The InChIKey is JBZGSWROHAOWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-18-15-26(29-14-13-20(17-29)19-7-9-21(27)10-8-19)24-16-23(11-12-25(24)28-18)30-22-5-3-2-4-6-22/h2-12,15-16,20H,13-14,17,27H2,1H3.
What are the key properties of 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline?
4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline has a molecular weight of 395.51 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methyl-6-phenoxyquinolin-4-yl)pyrrolidin-3-yl]aniline is sourced from PubChem (CID 175264996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).