1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine

C14H15N3O2 — CID 106540364

IUPAC1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2nccc3cc4c(cc23)OCO4)C1
InChIInChI=1S/C14H15N3O2/c15-9-4-10(5-9)17-14-11-6-13-12(18-7-19-13)3-8(11)1-2-16-14/h1-3,6,9-10H,4-5,7,15H2,(H,16,17)
InChIKeyVTKDRKFNHYMGMP-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.87
Rot. Bonds2

About 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine

1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine (PubChem CID 106540364) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine
PubChem CID106540364
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2nccc3cc4c(cc23)OCO4)C1
InChIInChI=1S/C14H15N3O2/c15-9-4-10(5-9)17-14-11-6-13-12(18-7-19-13)3-8(11)1-2-16-14/h1-3,6,9-10H,4-5,7,15H2,(H,16,17)
InChIKeyVTKDRKFNHYMGMP-UHFFFAOYSA-N
XLogP1.87
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106538565
N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543389
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
N-(1-cyclopentylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538685
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
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
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
3-([1,3]dioxolo[4,5-g]isoquinolin-5-yloxy)cyclopentan-1-amine
CID 106542173
N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106542769
N-(2-methylbut-3-yn-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538673

Frequently Asked Questions

What is the IUPAC name of 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine (CID 106540364) is 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine is NC1CC(Nc2nccc3cc4c(cc23)OCO4)C1.
What is the InChIKey of 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine?
The InChIKey is VTKDRKFNHYMGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-9-4-10(5-9)17-14-11-6-13-12(18-7-19-13)3-8(11)1-2-16-14/h1-3,6,9-10H,4-5,7,15H2,(H,16,17).
What are the key properties of 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine?
1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine has a molecular weight of 257.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine is sourced from PubChem (CID 106540364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).