2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C15H29N — CID 174199616

IUPAC2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)C1CCC2CN(C(C)(C)C)CC2C1
InChIInChI=1S/C15H29N/c1-11(2)12-6-7-13-9-16(15(3,4)5)10-14(13)8-12/h11-14H,6-10H2,1-5H3
InChIKeyDZEZJJBXEUISFY-UHFFFAOYSA-N
MW223.40 g/mol
LogP3.79
Rot. Bonds1

About 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 174199616) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID174199616
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)C1CCC2CN(C(C)(C)C)CC2C1
InChIInChI=1S/C15H29N/c1-11(2)12-6-7-13-9-16(15(3,4)5)10-14(13)8-12/h11-14H,6-10H2,1-5H3
InChIKeyDZEZJJBXEUISFY-UHFFFAOYSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 174199616) is 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CC(C)C1CCC2CN(C(C)(C)C)CC2C1.
What is the InChIKey of 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is DZEZJJBXEUISFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N/c1-11(2)12-6-7-13-9-16(15(3,4)5)10-14(13)8-12/h11-14H,6-10H2,1-5H3.
What are the key properties of 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 223.40 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 174199616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).