2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C12H23NO — CID 130804448

IUPAC2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCC(C)N1CC2CCC(O)CC2C1
InChIInChI=1S/C12H23NO/c1-3-9(2)13-7-10-4-5-12(14)6-11(10)8-13/h9-12,14H,3-8H2,1-2H3
InChIKeyNFBXFFZNWUTLLN-UHFFFAOYSA-N
MW197.32 g/mol
LogP1.88
Rot. Bonds2

About 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 130804448) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID130804448
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCC(C)N1CC2CCC(O)CC2C1
InChIInChI=1S/C12H23NO/c1-3-9(2)13-7-10-4-5-12(14)6-11(10)8-13/h9-12,14H,3-8H2,1-2H3
InChIKeyNFBXFFZNWUTLLN-UHFFFAOYSA-N
XLogP1.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
CID 118709201
(3R,5R)-4-(1,2-difluoropropyl)-2,6,7a-trimethyl-3-propyl-3,3a,4,5,6,7-hexahydro-1H-isoindol-5-ol
CID 174033773
[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide
CID 139190454
Octahydro-1H-isoindol-5-OL
CID 53408677
5-Methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57672091
(3aS,7aR)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57979735
2-Phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 58885309
1-Methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
CID 73847346
octahydro-1H-isoindol-5-ol hydrochloride
CID 74890071
1-Methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
CID 82651881
Ethane;2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 91116481
(3aR,7aS)-rel-Octahydro-1H-isoindol-5-ol
CID 118705044

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 130804448) is 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCC(C)N1CC2CCC(O)CC2C1.
What is the InChIKey of 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is NFBXFFZNWUTLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-9(2)13-7-10-4-5-12(14)6-11(10)8-13/h9-12,14H,3-8H2,1-2H3.
What are the key properties of 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 197.32 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 130804448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).