2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine

C8H14N2 — CID 19069759

IUPAC2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
SMILESNC1CCC=C2CNCC21
InChIInChI=1S/C8H14N2/c9-8-3-1-2-6-4-10-5-7(6)8/h2,7-8,10H,1,3-5,9H2
InChIKeyKCMACFNJOAHSGA-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.25
Rot. Bonds

About 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine

2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine (PubChem CID 19069759) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
PubChem CID19069759
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine
SMILESNC1CCC=C2CNCC21
InChIInChI=1S/C8H14N2/c9-8-3-1-2-6-4-10-5-7(6)8/h2,7-8,10H,1,3-5,9H2
InChIKeyKCMACFNJOAHSGA-UHFFFAOYSA-N
XLogP0.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine (CID 19069759) is 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine is NC1CCC=C2CNCC21.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
The InChIKey is KCMACFNJOAHSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c9-8-3-1-2-6-4-10-5-7(6)8/h2,7-8,10H,1,3-5,9H2.
What are the key properties of 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine?
2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine has a molecular weight of 138.21 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-amine is sourced from PubChem (CID 19069759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).