N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C14H12N2O2 — CID 106539479

IUPACN-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCC#CCNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C14H12N2O2/c1-2-3-5-15-14-11-8-13-12(17-9-18-13)7-10(11)4-6-16-14/h4,6-8H,5,9H2,1H3,(H,15,16)
InChIKeyHSCDRVPGYSEVJG-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.40
Rot. Bonds2

About N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106539479) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106539479
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC NameN-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCC#CCNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C14H12N2O2/c1-2-3-5-15-14-11-8-13-12(17-9-18-13)7-10(11)4-6-16-14/h4,6-8H,5,9H2,1H3,(H,15,16)
InChIKeyHSCDRVPGYSEVJG-UHFFFAOYSA-N
XLogP2.40
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538673
N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539486
N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537357
N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539182
N-(2-methylsulfinylpropyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539645
N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106231129
N-[[1-(chloromethyl)cyclopropyl]methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543011
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537932

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106539479) is N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is CC#CCNc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is HSCDRVPGYSEVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-2-3-5-15-14-11-8-13-12(17-9-18-13)7-10(11)4-6-16-14/h4,6-8H,5,9H2,1H3,(H,15,16).
What are the key properties of N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 240.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106539479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).