1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine

C15H19N3O2 — CID 106540632

IUPAC1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine
SMILESCCC(N)CNc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H19N3O2/c1-2-11(16)9-18-15-12-8-14-13(19-5-6-20-14)7-10(12)3-4-17-15/h3-4,7-8,11H,2,5-6,9,16H2,1H3,(H,17,18)
InChIKeyJTIXXRMWSPXMNJ-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.16
Rot. Bonds4

About 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine

1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine (PubChem CID 106540632) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine
PubChem CID106540632
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine
SMILESCCC(N)CNc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H19N3O2/c1-2-11(16)9-18-15-12-8-14-13(19-5-6-20-14)7-10(12)3-4-17-15/h3-4,7-8,11H,2,5-6,9,16H2,1H3,(H,17,18)
InChIKeyJTIXXRMWSPXMNJ-UHFFFAOYSA-N
XLogP2.16
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine?
The IUPAC name of 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine (CID 106540632) is 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine is CCC(N)CNc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine?
The InChIKey is JTIXXRMWSPXMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-11(16)9-18-15-12-8-14-13(19-5-6-20-14)7-10(12)3-4-17-15/h3-4,7-8,11H,2,5-6,9,16H2,1H3,(H,17,18).
What are the key properties of 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine?
1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine has a molecular weight of 273.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine is sourced from PubChem (CID 106540632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).