(3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride

C14H20ClN — CID 22869342

IUPAC(3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride
SMILESCCc1cccc2c1CC[C@H]1CNC[C@@H]21.Cl
InChIInChI=1S/C14H19N.ClH/c1-2-10-4-3-5-13-12(10)7-6-11-8-15-9-14(11)13;/h3-5,11,14-15H,2,6-9H2,1H3;1H/t11-,14+;/m0./s1
InChIKeyYZIHTNNUCZWLAO-YECZQDJWSA-N
MW237.77 g/mol
LogP2.92
Rot. Bonds1

About (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride

(3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride (PubChem CID 22869342) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name(3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride
PubChem CID22869342
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name(3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride
SMILESCCc1cccc2c1CC[C@H]1CNC[C@@H]21.Cl
InChIInChI=1S/C14H19N.ClH/c1-2-10-4-3-5-13-12(10)7-6-11-8-15-9-14(11)13;/h3-5,11,14-15H,2,6-9H2,1H3;1H/t11-,14+;/m0./s1
InChIKeyYZIHTNNUCZWLAO-YECZQDJWSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride?
The IUPAC name of (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride (CID 22869342) is (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride.
What is the SMILES notation for (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride?
The canonical SMILES for (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride is CCc1cccc2c1CC[C@H]1CNC[C@@H]21.Cl.
What is the InChIKey of (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride?
The InChIKey is YZIHTNNUCZWLAO-YECZQDJWSA-N. The full InChI is InChI=1S/C14H19N.ClH/c1-2-10-4-3-5-13-12(10)7-6-11-8-15-9-14(11)13;/h3-5,11,14-15H,2,6-9H2,1H3;1H/t11-,14+;/m0./s1.
What are the key properties of (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride?
(3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride has a molecular weight of 237.77 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-ethyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride is sourced from PubChem (CID 22869342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).