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

C11H22N2O — CID 121204277

IUPAC[2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESNCCN1CC2CCCCC2(CO)C1
InChIInChI=1S/C11H22N2O/c12-5-6-13-7-10-3-1-2-4-11(10,8-13)9-14/h10,14H,1-9,12H2
InChIKeyLOAYBQFZQIKJCK-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.43
Rot. Bonds3

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

[2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (PubChem CID 121204277) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is [2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.

Molecular Properties

Compound Name[2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
PubChem CID121204277
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name[2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESNCCN1CC2CCCCC2(CO)C1
InChIInChI=1S/C11H22N2O/c12-5-6-13-7-10-3-1-2-4-11(10,8-13)9-14/h10,14H,1-9,12H2
InChIKeyLOAYBQFZQIKJCK-UHFFFAOYSA-N
XLogP0.43
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The IUPAC name of [2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (CID 121204277) is [2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.
What is the SMILES notation for [2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The canonical SMILES for [2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is NCCN1CC2CCCCC2(CO)C1.
What is the InChIKey of [2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The InChIKey is LOAYBQFZQIKJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c12-5-6-13-7-10-3-1-2-4-11(10,8-13)9-14/h10,14H,1-9,12H2.
What are the key properties of [2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
[2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol has a molecular weight of 198.31 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is sourced from PubChem (CID 121204277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).