7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine

C11H20N2 — CID 15294214

IUPAC7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCC(C)C1C=CC(N)C2CNCC12
InChIInChI=1S/C11H20N2/c1-7(2)8-3-4-11(12)10-6-13-5-9(8)10/h3-4,7-11,13H,5-6,12H2,1-2H3
InChIKeyGPHDVZHPWUOPBG-UHFFFAOYSA-N
MW180.29 g/mol
LogP0.99
Rot. Bonds1

About 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine

7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (PubChem CID 15294214) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.

Molecular Properties

Compound Name7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
PubChem CID15294214
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine
SMILESCC(C)C1C=CC(N)C2CNCC12
InChIInChI=1S/C11H20N2/c1-7(2)8-3-4-11(12)10-6-13-5-9(8)10/h3-4,7-11,13H,5-6,12H2,1-2H3
InChIKeyGPHDVZHPWUOPBG-UHFFFAOYSA-N
XLogP0.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 50.99
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 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The IUPAC name of 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine (CID 15294214) is 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine.
What is the SMILES notation for 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The canonical SMILES for 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is CC(C)C1C=CC(N)C2CNCC12.
What is the InChIKey of 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
The InChIKey is GPHDVZHPWUOPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-7(2)8-3-4-11(12)10-6-13-5-9(8)10/h3-4,7-11,13H,5-6,12H2,1-2H3.
What are the key properties of 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine?
7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine has a molecular weight of 180.29 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-4-amine is sourced from PubChem (CID 15294214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).