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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Related Compounds

Nomifensine
CID 4528
(S)-Nomifensine
CID 55993
(+)-Nomifensine
CID 12884652
5-Amino-1,2,3,4-tetrahydroisoquinoline
CID 16217499
1-Biphenyl-3-yl-piperazine
CID 2756712
Monometacrine
CID 145765
7-benzyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134139964
7-(cyclobutylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134142903
7-benzyl-8-fluoro-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134143977
7-propyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134147456
(4aR)-7-propyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 162643595
cis-4-(2-Methyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinolin-7-yl)-phenylamine
CID 13457932

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).