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

C12H24N2O — CID 121204278

IUPAC[2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESNCCCN1CC2CCCCC2(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
InChIKeyCDUFPKPAHHGJGX-UHFFFAOYSA-N
MW212.34 g/mol
LogP0.82
Rot. Bonds4

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

[2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (PubChem CID 121204278) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is [2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.

Molecular Properties

Compound Name[2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
PubChem CID121204278
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name[2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
SMILESNCCCN1CC2CCCCC2(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
InChIKeyCDUFPKPAHHGJGX-UHFFFAOYSA-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 [2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The IUPAC name of [2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol (CID 121204278) is [2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol.
What is the SMILES notation for [2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The canonical SMILES for [2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is NCCCN1CC2CCCCC2(CO)C1.
What is the InChIKey of [2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
The InChIKey is CDUFPKPAHHGJGX-UHFFFAOYSA-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.
What are the key properties of [2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol?
[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 [2-(3-aminopropyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol is sourced from PubChem (CID 121204278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).