(3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole

C10H17N — CID 5325749

IUPAC(3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole
SMILESC[C@H]1C=C[C@H]2CN(C)C[C@@H]2C1
InChIInChI=1S/C10H17N/c1-8-3-4-9-6-11(2)7-10(9)5-8/h3-4,8-10H,5-7H2,1-2H3/t8-,9-,10-/m0/s1
InChIKeySBDDGSKWFVYKQR-GUBZILKMSA-N
MW151.25 g/mol
LogP1.76
Rot. Bonds

About (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole

(3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole (PubChem CID 5325749) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole
PubChem CID5325749
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name(3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole
SMILESC[C@H]1C=C[C@H]2CN(C)C[C@@H]2C1
InChIInChI=1S/C10H17N/c1-8-3-4-9-6-11(2)7-10(9)5-8/h3-4,8-10H,5-7H2,1-2H3/t8-,9-,10-/m0/s1
InChIKeySBDDGSKWFVYKQR-GUBZILKMSA-N
XLogP1.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole?
The IUPAC name of (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole (CID 5325749) is (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole?
The canonical SMILES for (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole is C[C@H]1C=C[C@H]2CN(C)C[C@@H]2C1.
What is the InChIKey of (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole?
The InChIKey is SBDDGSKWFVYKQR-GUBZILKMSA-N. The full InChI is InChI=1S/C10H17N/c1-8-3-4-9-6-11(2)7-10(9)5-8/h3-4,8-10H,5-7H2,1-2H3/t8-,9-,10-/m0/s1.
What are the key properties of (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole?
(3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole has a molecular weight of 151.25 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-2,5-dimethyl-1,3,3a,4,5,7a-hexahydroisoindole is sourced from PubChem (CID 5325749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).