1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine

C12H22N2 — CID 130646527

IUPAC1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)CN1CC2CC=CCC2C1
InChIInChI=1S/C12H22N2/c1-12(2,13)9-14-7-10-5-3-4-6-11(10)8-14/h3-4,10-11H,5-9,13H2,1-2H3
InChIKeyPPJYNQBGDISIJE-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.62
Rot. Bonds2

About 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine

1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine (PubChem CID 130646527) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine
PubChem CID130646527
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)CN1CC2CC=CCC2C1
InChIInChI=1S/C12H22N2/c1-12(2,13)9-14-7-10-5-3-4-6-11(10)8-14/h3-4,10-11H,5-9,13H2,1-2H3
InChIKeyPPJYNQBGDISIJE-UHFFFAOYSA-N
XLogP1.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine?
The IUPAC name of 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine (CID 130646527) is 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine is CC(C)(N)CN1CC2CC=CCC2C1.
What is the InChIKey of 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine?
The InChIKey is PPJYNQBGDISIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-12(2,13)9-14-7-10-5-3-4-6-11(10)8-14/h3-4,10-11H,5-9,13H2,1-2H3.
What are the key properties of 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine?
1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine has a molecular weight of 194.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 130646527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).