3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline

C21H27N3 — CID 121359825

IUPAC3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline
SMILESNc1cccc(CCN2CCC3(CC2)NCCc2ccccc23)c1
InChIInChI=1S/C21H27N3/c22-19-6-3-4-17(16-19)9-13-24-14-10-21(11-15-24)20-7-2-1-5-18(20)8-12-23-21/h1-7,16,23H,8-15,22H2
InChIKeyUDZORNQTGPBNPN-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.95
Rot. Bonds3

About 3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline

3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline (PubChem CID 121359825) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline.

Molecular Properties

Compound Name3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline
PubChem CID121359825
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline
SMILESNc1cccc(CCN2CCC3(CC2)NCCc2ccccc23)c1
InChIInChI=1S/C21H27N3/c22-19-6-3-4-17(16-19)9-13-24-14-10-21(11-15-24)20-7-2-1-5-18(20)8-12-23-21/h1-7,16,23H,8-15,22H2
InChIKeyUDZORNQTGPBNPN-UHFFFAOYSA-N
XLogP2.95
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline?
The IUPAC name of 3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline (CID 121359825) is 3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline.
What is the SMILES notation for 3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline?
The canonical SMILES for 3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline is Nc1cccc(CCN2CCC3(CC2)NCCc2ccccc23)c1.
What is the InChIKey of 3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline?
The InChIKey is UDZORNQTGPBNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c22-19-6-3-4-17(16-19)9-13-24-14-10-21(11-15-24)20-7-2-1-5-18(20)8-12-23-21/h1-7,16,23H,8-15,22H2.
What are the key properties of 3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline?
3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline has a molecular weight of 321.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline is sourced from PubChem (CID 121359825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).