[1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate

C15H20BrNO2 — CID 151380652

IUPAC[1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C15H20BrNO2/c1-11(18)19-15(2,3)10-17-7-6-12-8-14(16)5-4-13(12)9-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyOSIPJHHHNXZJTG-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.15
Rot. Bonds3

About [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate

[1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate (PubChem CID 151380652) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate
PubChem CID151380652
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name[1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CN1CCc2cc(Br)ccc2C1
InChIInChI=1S/C15H20BrNO2/c1-11(18)19-15(2,3)10-17-7-6-12-8-14(16)5-4-13(12)9-17/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyOSIPJHHHNXZJTG-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate (CID 151380652) is [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(C)CN1CCc2cc(Br)ccc2C1.
What is the InChIKey of [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate?
The InChIKey is OSIPJHHHNXZJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11(18)19-15(2,3)10-17-7-6-12-8-14(16)5-4-13(12)9-17/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate?
[1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate has a molecular weight of 326.23 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 151380652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).