1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone

C16H23NO — CID 138530645

IUPAC1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2cc(C(C)C)ccc2C1(C)C
InChIInChI=1S/C16H23NO/c1-11(2)13-6-7-15-14(10-13)8-9-17(12(3)18)16(15,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyBOXCLRHRCHTHCE-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.45
Rot. Bonds1

About 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone

1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone (PubChem CID 138530645) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone
PubChem CID138530645
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2cc(C(C)C)ccc2C1(C)C
InChIInChI=1S/C16H23NO/c1-11(2)13-6-7-15-14(10-13)8-9-17(12(3)18)16(15,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyBOXCLRHRCHTHCE-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone?
The IUPAC name of 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone (CID 138530645) is 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone is CC(=O)N1CCc2cc(C(C)C)ccc2C1(C)C.
What is the InChIKey of 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone?
The InChIKey is BOXCLRHRCHTHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11(2)13-6-7-15-14(10-13)8-9-17(12(3)18)16(15,4)5/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone?
1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone has a molecular weight of 245.37 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone is sourced from PubChem (CID 138530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).