2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline

C12H21N — CID 123270393

IUPAC2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline
SMILESCC(C)N1CCC2=CCCCC2C1
InChIInChI=1S/C12H21N/c1-10(2)13-8-7-11-5-3-4-6-12(11)9-13/h5,10,12H,3-4,6-9H2,1-2H3
InChIKeyWBIYWTPEWAJSRC-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.83
Rot. Bonds1

About 2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline

2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline (PubChem CID 123270393) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline
PubChem CID123270393
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline
SMILESCC(C)N1CCC2=CCCCC2C1
InChIInChI=1S/C12H21N/c1-10(2)13-8-7-11-5-3-4-6-12(11)9-13/h5,10,12H,3-4,6-9H2,1-2H3
InChIKeyWBIYWTPEWAJSRC-UHFFFAOYSA-N
XLogP2.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline?
The IUPAC name of 2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline (CID 123270393) is 2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline.
What is the SMILES notation for 2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline?
The canonical SMILES for 2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline is CC(C)N1CCC2=CCCCC2C1.
What is the InChIKey of 2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline?
The InChIKey is WBIYWTPEWAJSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-10(2)13-8-7-11-5-3-4-6-12(11)9-13/h5,10,12H,3-4,6-9H2,1-2H3.
What are the key properties of 2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline?
2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline has a molecular weight of 179.31 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-isoquinoline is sourced from PubChem (CID 123270393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).