1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one

C14H21NO — CID 10656510

IUPAC1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=NCC=C2CCCCC21
InChIInChI=1S/C14H21NO/c1-14(2,3)13(16)12-11-7-5-4-6-10(11)8-9-15-12/h8,11H,4-7,9H2,1-3H3
InChIKeyQUEJKBKFJSUPFA-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.17
Rot. Bonds1

About 1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one

1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 10656510) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one
PubChem CID10656510
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=NCC=C2CCCCC21
InChIInChI=1S/C14H21NO/c1-14(2,3)13(16)12-11-7-5-4-6-10(11)8-9-15-12/h8,11H,4-7,9H2,1-3H3
InChIKeyQUEJKBKFJSUPFA-UHFFFAOYSA-N
XLogP3.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
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-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one (CID 10656510) is 1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1=NCC=C2CCCCC21.
What is the InChIKey of 1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is QUEJKBKFJSUPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-14(2,3)13(16)12-11-7-5-4-6-10(11)8-9-15-12/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one?
1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,6,7,8,8a-hexahydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10656510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).