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

C9H18N2O — CID 129497472

IUPAC[(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESNN1C[C@H]2CCCC[C@@]2(CO)C1
InChIInChI=1S/C9H18N2O/c10-11-5-8-3-1-2-4-9(8,6-11)7-12/h8,12H,1-7,10H2/t8-,9+/m1/s1
InChIKeyGVWWSCLXRZPXFL-BDAKNGLRSA-N
MW170.26 g/mol
LogP0.34
Rot. Bonds1

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

[(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (PubChem CID 129497472) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
PubChem CID129497472
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name[(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESNN1C[C@H]2CCCC[C@@]2(CO)C1
InChIInChI=1S/C9H18N2O/c10-11-5-8-3-1-2-4-9(8,6-11)7-12/h8,12H,1-7,10H2/t8-,9+/m1/s1
InChIKeyGVWWSCLXRZPXFL-BDAKNGLRSA-N
XLogP0.34
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol with MolForge

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Related Compounds

7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-amine
CID 121204312
1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
CID 129497799
3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
CID 121204294
[2-(5-methylpyrimidin-2-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 163343411
1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone
CID 129499011
[2-(2-aminophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
CID 121204341
1-[(3aR,6aR)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-methylbutan-2-ol
CID 126838413
[2-(5-fluoropyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 163343399
[2-(6-cyclopropylpyrimidin-4-yl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 163343428
1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol
CID 75193259
(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one
CID 129497664
[1-(1,3-dioxolan-2-yl)cyclopentyl]methanol
CID 15324211

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The IUPAC name of [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (CID 129497472) is [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is NN1C[C@H]2CCCC[C@@]2(CO)C1.
What is the InChIKey of [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The InChIKey is GVWWSCLXRZPXFL-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H18N2O/c10-11-5-8-3-1-2-4-9(8,6-11)7-12/h8,12H,1-7,10H2/t8-,9+/m1/s1.
What are the key properties of [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
[(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol has a molecular weight of 170.26 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is sourced from PubChem (CID 129497472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).