[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride

C9H18ClNO — CID 55282198

IUPAC[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride
SMILESCl.OC[C@]12CCCC[C@H]1CNC2
InChIInChI=1S/C9H17NO.ClH/c11-7-9-4-2-1-3-8(9)5-10-6-9;/h8,10-11H,1-7H2;1H/t8-,9+;/m0./s1
InChIKeyPQFQTHPPKRDTMU-OULXEKPRSA-N
MW191.70 g/mol
LogP1.18
Rot. Bonds1

About [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride

[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride (PubChem CID 55282198) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride
PubChem CID55282198
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride
SMILESCl.OC[C@]12CCCC[C@H]1CNC2
InChIInChI=1S/C9H17NO.ClH/c11-7-9-4-2-1-3-8(9)5-10-6-9;/h8,10-11H,1-7H2;1H/t8-,9+;/m0./s1
InChIKeyPQFQTHPPKRDTMU-OULXEKPRSA-N
XLogP1.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride 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

Octahydro-1h-isoindol-4-ol
CID 18931574
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol
CID 23087026
[(3aR,7aR)-octahydro-1H-isoindol-3a-yl]methanol
CID 45934299
(3aR,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 54020061
(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 57288759
(3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol
CID 59704501
(7a-Hydroxymethyl-octahydro-isoindol-3a-yl)-methanol
CID 60007138
3a,5,6,7a-tetramethyl-2,3,4,5,6,7-hexahydro-1H-isoindol-1-ol
CID 66665985
(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 67777862
[(3S,4S)-4-(cyclohexylmethyl)pyrrolidin-3-yl]methanol
CID 70306574
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol
CID 70889261
(3aR,4R,7aS)-Octahydro-1H-isoindol-4-ol hydrochloride
CID 72942390

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride?
The IUPAC name of [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride (CID 55282198) is [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride.
What is the SMILES notation for [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride?
The canonical SMILES for [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride is Cl.OC[C@]12CCCC[C@H]1CNC2.
What is the InChIKey of [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride?
The InChIKey is PQFQTHPPKRDTMU-OULXEKPRSA-N. The full InChI is InChI=1S/C9H17NO.ClH/c11-7-9-4-2-1-3-8(9)5-10-6-9;/h8,10-11H,1-7H2;1H/t8-,9+;/m0./s1.
What are the key properties of [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride?
[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride has a molecular weight of 191.70 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride is sourced from PubChem (CID 55282198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).