N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C15H14N2O2 — CID 106538673

IUPACN-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESC#CC(C)(C)Nc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H14N2O2/c1-4-15(2,3)17-14-11-8-13-12(18-9-19-13)7-10(11)5-6-16-14/h1,5-8H,9H2,2-3H3,(H,16,17)
InChIKeyNUVCOSVSPKIPHX-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.79
Rot. Bonds2

About N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106538673) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106538673
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC NameN-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESC#CC(C)(C)Nc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H14N2O2/c1-4-15(2,3)17-14-11-8-13-12(18-9-19-13)7-10(11)5-6-16-14/h1,5-8H,9H2,2-3H3,(H,16,17)
InChIKeyNUVCOSVSPKIPHX-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine with MolForge

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Related Compounds

3-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)-3-methylpentan-1-ol
CID 106171503
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106231129
N-(2-prop-2-ynylsulfanylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106430477
N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539941
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542750
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539486
N-(1-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537549

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106538673) is N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is C#CC(C)(C)Nc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is NUVCOSVSPKIPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-4-15(2,3)17-14-11-8-13-12(18-9-19-13)7-10(11)5-6-16-14/h1,5-8H,9H2,2-3H3,(H,16,17).
What are the key properties of N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 254.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106538673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).