2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine

C14H18BrN3 — CID 106543589

IUPAC2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine
SMILESCC(N)C(C)(C)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C14H18BrN3/c1-9(16)14(2,3)18-13-11-5-4-6-12(15)10(11)7-8-17-13/h4-9H,16H2,1-3H3,(H,17,18)
InChIKeyUSLLRAWRPZDSIJ-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.54
Rot. Bonds3

About 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine

2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine (PubChem CID 106543589) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine.

Molecular Properties

Compound Name2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine
PubChem CID106543589
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine
SMILESCC(N)C(C)(C)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C14H18BrN3/c1-9(16)14(2,3)18-13-11-5-4-6-12(15)10(11)7-8-17-13/h4-9H,16H2,1-3H3,(H,17,18)
InChIKeyUSLLRAWRPZDSIJ-UHFFFAOYSA-N
XLogP3.54
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine?
The IUPAC name of 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine (CID 106543589) is 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine.
What is the SMILES notation for 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine?
The canonical SMILES for 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine is CC(N)C(C)(C)Nc1nccc2c(Br)cccc12.
What is the InChIKey of 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine?
The InChIKey is USLLRAWRPZDSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-9(16)14(2,3)18-13-11-5-4-6-12(15)10(11)7-8-17-13/h4-9H,16H2,1-3H3,(H,17,18).
What are the key properties of 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine?
2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine has a molecular weight of 308.22 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine is sourced from PubChem (CID 106543589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).