(1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine

C15H22N2O — CID 146840925

IUPAC(1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine
SMILESCOCC[C@@H]1C[C@@H](N)[C@@H]2c3ccccc3CCN12
InChIInChI=1S/C15H22N2O/c1-18-9-7-12-10-14(16)15-13-5-3-2-4-11(13)6-8-17(12)15/h2-5,12,14-15H,6-10,16H2,1H3/t12-,14-,15+/m1/s1
InChIKeySGCUMLHUHJECDC-YUELXQCFSA-N
MW246.35 g/mol
LogP1.72
Rot. Bonds3

About (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine

(1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine (PubChem CID 146840925) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine.

Molecular Properties

Compound Name(1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine
PubChem CID146840925
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine
SMILESCOCC[C@@H]1C[C@@H](N)[C@@H]2c3ccccc3CCN12
InChIInChI=1S/C15H22N2O/c1-18-9-7-12-10-14(16)15-13-5-3-2-4-11(13)6-8-17(12)15/h2-5,12,14-15H,6-10,16H2,1H3/t12-,14-,15+/m1/s1
InChIKeySGCUMLHUHJECDC-YUELXQCFSA-N
XLogP1.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine?
The IUPAC name of (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine (CID 146840925) is (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine.
What is the SMILES notation for (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine?
The canonical SMILES for (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine is COCC[C@@H]1C[C@@H](N)[C@@H]2c3ccccc3CCN12.
What is the InChIKey of (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine?
The InChIKey is SGCUMLHUHJECDC-YUELXQCFSA-N. The full InChI is InChI=1S/C15H22N2O/c1-18-9-7-12-10-14(16)15-13-5-3-2-4-11(13)6-8-17(12)15/h2-5,12,14-15H,6-10,16H2,1H3/t12-,14-,15+/m1/s1.
What are the key properties of (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine?
(1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine has a molecular weight of 246.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,10bS)-3-(2-methoxyethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-1-amine is sourced from PubChem (CID 146840925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).