5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine

C15H17BrN2O — CID 103888936

IUPAC5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine
SMILESCC1(CNc2nccc3c(Br)cccc23)CCCO1
InChIInChI=1S/C15H17BrN2O/c1-15(7-3-9-19-15)10-18-14-12-4-2-5-13(16)11(12)6-8-17-14/h2,4-6,8H,3,7,9-10H2,1H3,(H,17,18)
InChIKeyZJCRDKUESQENJK-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.98
Rot. Bonds3

About 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine

5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine (PubChem CID 103888936) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine
PubChem CID103888936
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine
SMILESCC1(CNc2nccc3c(Br)cccc23)CCCO1
InChIInChI=1S/C15H17BrN2O/c1-15(7-3-9-19-15)10-18-14-12-4-2-5-13(16)11(12)6-8-17-14/h2,4-6,8H,3,7,9-10H2,1H3,(H,17,18)
InChIKeyZJCRDKUESQENJK-UHFFFAOYSA-N
XLogP3.98
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine (CID 103888936) is 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine is CC1(CNc2nccc3c(Br)cccc23)CCCO1.
What is the InChIKey of 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine?
The InChIKey is ZJCRDKUESQENJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-15(7-3-9-19-15)10-18-14-12-4-2-5-13(16)11(12)6-8-17-14/h2,4-6,8H,3,7,9-10H2,1H3,(H,17,18).
What are the key properties of 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine?
5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine has a molecular weight of 321.22 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-methyloxolan-2-yl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 103888936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).