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

C18H21BrN2 — CID 70697544

IUPAC4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide
SMILESBr.Nc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C18H20N2.BrH/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;1H/t17-,18+;/m1./s1
InChIKeyDRYOIZKHXHRZNX-URBRKQAFSA-N
MW345.28 g/mol
LogP4.13
Rot. Bonds1

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

4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide (PubChem CID 70697544) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide.

Molecular Properties

Compound Name4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide
PubChem CID70697544
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide
SMILESBr.Nc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C18H20N2.BrH/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;1H/t17-,18+;/m1./s1
InChIKeyDRYOIZKHXHRZNX-URBRKQAFSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide?
The IUPAC name of 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide (CID 70697544) is 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide.
What is the SMILES notation for 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide?
The canonical SMILES for 4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide is Br.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;hydrobromide?
The InChIKey is DRYOIZKHXHRZNX-URBRKQAFSA-N. The full InChI is InChI=1S/C18H20N2.BrH/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;1H/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;hydrobromide?
4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline;hydrobromide has a molecular weight of 345.28 g/mol, XLogP of 4.13, 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;hydrobromide is sourced from PubChem (CID 70697544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).