N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

C15H14N2O2 — CID 106539941

IUPACN-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESC#CC(C)Nc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H14N2O2/c1-3-10(2)17-15-12-9-14-13(18-6-7-19-14)8-11(12)4-5-16-15/h1,4-5,8-10H,6-7H2,2H3,(H,16,17)
InChIKeyJXBXFHQRUHZHMH-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.44
Rot. Bonds2

About N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (PubChem CID 106539941) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
PubChem CID106539941
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC NameN-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESC#CC(C)Nc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H14N2O2/c1-3-10(2)17-15-12-9-14-13(18-6-7-19-14)8-11(12)4-5-16-15/h1,4-5,8-10H,6-7H2,2H3,(H,16,17)
InChIKeyJXBXFHQRUHZHMH-UHFFFAOYSA-N
XLogP2.44
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine with MolForge

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Related Compounds

N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106231129
N-pentan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106537238
4-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)pentane-2,4-diamine
CID 106543511
N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542823
N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539518
N-(1-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537549
1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine
CID 106540632
N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538917
N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543100
N-(1-cyclopentylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538685
N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538673
4-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-1,4-diamine
CID 106543461

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The IUPAC name of N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (CID 106539941) is N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.
What is the SMILES notation for N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The canonical SMILES for N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is C#CC(C)Nc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The InChIKey is JXBXFHQRUHZHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-3-10(2)17-15-12-9-14-13(18-6-7-19-14)8-11(12)4-5-16-15/h1,4-5,8-10H,6-7H2,2H3,(H,16,17).
What are the key properties of N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine has a molecular weight of 254.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is sourced from PubChem (CID 106539941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).