1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one

C16H23NO — CID 90188718

IUPAC1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
SMILESCC(=O)CN1CCc2ccc(C(C)(C)C)cc2C1
InChIInChI=1S/C16H23NO/c1-12(18)10-17-8-7-13-5-6-15(16(2,3)4)9-14(13)11-17/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyTZSNRROQTZOUDT-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.93
Rot. Bonds2

About 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one

1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one (PubChem CID 90188718) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
PubChem CID90188718
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
SMILESCC(=O)CN1CCc2ccc(C(C)(C)C)cc2C1
InChIInChI=1S/C16H23NO/c1-12(18)10-17-8-7-13-5-6-15(16(2,3)4)9-14(13)11-17/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyTZSNRROQTZOUDT-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one?
The IUPAC name of 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one (CID 90188718) is 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one.
What is the SMILES notation for 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one?
The canonical SMILES for 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one is CC(=O)CN1CCc2ccc(C(C)(C)C)cc2C1.
What is the InChIKey of 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one?
The InChIKey is TZSNRROQTZOUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12(18)10-17-8-7-13-5-6-15(16(2,3)4)9-14(13)11-17/h5-6,9H,7-8,10-11H2,1-4H3.
What are the key properties of 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one?
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one has a molecular weight of 245.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one is sourced from PubChem (CID 90188718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).