[(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol

C12H24N2O — CID 129495829

IUPAC[(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESNCCCN1C[C@@H]2CCCC[C@@]2(CO)C1
InChIInChI=1S/C12H24N2O/c13-6-3-7-14-8-11-4-1-2-5-12(11,9-14)10-15/h11,15H,1-10,13H2/t11-,12-/m0/s1
InChIKeyCDUFPKPAHHGJGX-RYUDHWBXSA-N
MW212.34 g/mol
LogP0.82
Rot. Bonds4

About [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol

[(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (PubChem CID 129495829) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
PubChem CID129495829
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name[(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESNCCCN1C[C@@H]2CCCC[C@@]2(CO)C1
InChIInChI=1S/C12H24N2O/c13-6-3-7-14-8-11-4-1-2-5-12(11,9-14)10-15/h11,15H,1-10,13H2/t11-,12-/m0/s1
InChIKeyCDUFPKPAHHGJGX-RYUDHWBXSA-N
XLogP0.82
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (CID 129495829) is [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is NCCCN1C[C@@H]2CCCC[C@@]2(CO)C1.
What is the InChIKey of [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The InChIKey is CDUFPKPAHHGJGX-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H24N2O/c13-6-3-7-14-8-11-4-1-2-5-12(11,9-14)10-15/h11,15H,1-10,13H2/t11-,12-/m0/s1.
What are the key properties of [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
[(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol has a molecular weight of 212.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is sourced from PubChem (CID 129495829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).