4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline

C18H20N2 — CID 10061366

IUPAC4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline
SMILESNc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C18H20N2/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12,19H2/t17-,18+/m1/s1
InChIKeyYFRXDBYFLJJYEW-MSOLQXFVSA-N
MW264.37 g/mol
LogP3.55
Rot. Bonds1

About 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline

4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline (PubChem CID 10061366) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline.

Molecular Properties

Compound Name4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline
PubChem CID10061366
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline
SMILESNc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C18H20N2/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12,19H2/t17-,18+/m1/s1
InChIKeyYFRXDBYFLJJYEW-MSOLQXFVSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R,10bS)-6-(4-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 10616234
(10bR)-6-(4-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 70303752
ethane;methanamine;(6S)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 142844228
(6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane
CID 143013203
(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54587671
(6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 14748729
10-methyl-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 14748731
(7R,11bR)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457893
7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 13457898
7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine
CID 70205982
(7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride
CID 70407383
(4R,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
CID 54583746

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline?
The IUPAC name of 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline (CID 10061366) is 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline.
What is the SMILES notation for 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline?
The canonical SMILES for 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline is Nc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1.
What is the InChIKey of 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline?
The InChIKey is YFRXDBYFLJJYEW-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H20N2/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12,19H2/t17-,18+/m1/s1.
What are the key properties of 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline?
4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline has a molecular weight of 264.37 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline is sourced from PubChem (CID 10061366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).