(3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole

C15H21N — CID 22798952

IUPAC(3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@@H]2CCCC[C@]2(c2ccccc2)C1
InChIInChI=1S/C15H21N/c1-16-11-14-9-5-6-10-15(14,12-16)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyKOMUTRYSVZSJSV-LSDHHAIUSA-N
MW215.34 g/mol
LogP3.06
Rot. Bonds1

About (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole

(3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (PubChem CID 22798952) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
PubChem CID22798952
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name(3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
SMILESCN1C[C@@H]2CCCC[C@]2(c2ccccc2)C1
InChIInChI=1S/C15H21N/c1-16-11-14-9-5-6-10-15(14,12-16)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3/t14-,15+/m0/s1
InChIKeyKOMUTRYSVZSJSV-LSDHHAIUSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The IUPAC name of (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole (CID 22798952) is (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole.
What is the SMILES notation for (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The canonical SMILES for (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is CN1C[C@@H]2CCCC[C@]2(c2ccccc2)C1.
What is the InChIKey of (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
The InChIKey is KOMUTRYSVZSJSV-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H21N/c1-16-11-14-9-5-6-10-15(14,12-16)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole?
(3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole has a molecular weight of 215.34 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-methyl-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-isoindole is sourced from PubChem (CID 22798952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).