(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C15H21N — CID 67618847

IUPAC(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CC2C(c3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C15H21N/c1-16-10-13-8-5-9-14(15(13)11-16)12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11H2,1H3/t13-,14?,15?/m1/s1
InChIKeySOCFCCJDXGBETO-WLYUNCDWSA-N
MW215.34 g/mol
LogP3.13
Rot. Bonds1

About (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 67618847) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID67618847
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CC2C(c3ccccc3)CCC[C@@H]2C1
InChIInChI=1S/C15H21N/c1-16-10-13-8-5-9-14(15(13)11-16)12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11H2,1H3/t13-,14?,15?/m1/s1
InChIKeySOCFCCJDXGBETO-WLYUNCDWSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 67618847) is (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CN1CC2C(c3ccccc3)CCC[C@@H]2C1.
What is the InChIKey of (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is SOCFCCJDXGBETO-WLYUNCDWSA-N. The full InChI is InChI=1S/C15H21N/c1-16-10-13-8-5-9-14(15(13)11-16)12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11H2,1H3/t13-,14?,15?/m1/s1.
What are the key properties of (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 215.34 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 67618847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).