(3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine

C19H22N2 — CID 125489448

IUPAC(3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine
SMILESN[C@@]12CCc3ccccc3[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H22N2/c20-19-11-10-16-8-4-5-9-17(16)18(19)13-21(14-19)12-15-6-2-1-3-7-15/h1-9,18H,10-14,20H2/t18-,19+/m0/s1
InChIKeyQGTKUBTUMAIBIK-RBUKOAKNSA-N
MW278.40 g/mol
LogP2.93
Rot. Bonds2

About (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine

(3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine (PubChem CID 125489448) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine.

Molecular Properties

Compound Name(3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine
PubChem CID125489448
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name(3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine
SMILESN[C@@]12CCc3ccccc3[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H22N2/c20-19-11-10-16-8-4-5-9-17(16)18(19)13-21(14-19)12-15-6-2-1-3-7-15/h1-9,18H,10-14,20H2/t18-,19+/m0/s1
InChIKeyQGTKUBTUMAIBIK-RBUKOAKNSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine?
The IUPAC name of (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine (CID 125489448) is (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine.
What is the SMILES notation for (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine?
The canonical SMILES for (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine is N[C@@]12CCc3ccccc3[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine?
The InChIKey is QGTKUBTUMAIBIK-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H22N2/c20-19-11-10-16-8-4-5-9-17(16)18(19)13-21(14-19)12-15-6-2-1-3-7-15/h1-9,18H,10-14,20H2/t18-,19+/m0/s1.
What are the key properties of (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine?
(3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine has a molecular weight of 278.40 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-benzyl-3,4,5,9b-tetrahydro-1H-benzo[g]isoindol-3a-amine is sourced from PubChem (CID 125489448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).