2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone

C16H21BrN2O2 — CID 120793838

IUPAC2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCc2cccc(Br)c2C1)C1CCOCC1
InChIInChI=1S/C16H21BrN2O2/c17-14-3-1-2-11-4-7-19(10-13(11)14)16(20)15(18)12-5-8-21-9-6-12/h1-3,12,15H,4-10,18H2
InChIKeyRDQRJYCGFWUGNZ-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.09
Rot. Bonds2

About 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone

2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone (PubChem CID 120793838) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone
PubChem CID120793838
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCc2cccc(Br)c2C1)C1CCOCC1
InChIInChI=1S/C16H21BrN2O2/c17-14-3-1-2-11-4-7-19(10-13(11)14)16(20)15(18)12-5-8-21-9-6-12/h1-3,12,15H,4-10,18H2
InChIKeyRDQRJYCGFWUGNZ-UHFFFAOYSA-N
XLogP2.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone (CID 120793838) is 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone is NC(C(=O)N1CCc2cccc(Br)c2C1)C1CCOCC1.
What is the InChIKey of 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone?
The InChIKey is RDQRJYCGFWUGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-14-3-1-2-11-4-7-19(10-13(11)14)16(20)15(18)12-5-8-21-9-6-12/h1-3,12,15H,4-10,18H2.
What are the key properties of 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone?
2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone has a molecular weight of 353.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120793838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).