N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine

C14H17N3O2 — CID 106543385

IUPACN'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
SMILESCC(CN)CNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C14H17N3O2/c1-9(6-15)7-17-14-11-5-13-12(18-8-19-13)4-10(11)2-3-16-14/h2-5,9H,6-8,15H2,1H3,(H,16,17)
InChIKeyJLINGQIWHAZHMN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.97
Rot. Bonds4

About N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine

N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine (PubChem CID 106543385) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
PubChem CID106543385
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
SMILESCC(CN)CNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C14H17N3O2/c1-9(6-15)7-17-14-11-5-13-12(18-8-19-13)4-10(11)2-3-16-14/h2-5,9H,6-8,15H2,1H3,(H,16,17)
InChIKeyJLINGQIWHAZHMN-UHFFFAOYSA-N
XLogP1.97
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylsulfinylpropyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539645
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol
CID 106541078
1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine
CID 106540632
N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106542769
4-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-1,4-diamine
CID 106543461
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538917
N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539182
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543100
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235

Frequently Asked Questions

What is the IUPAC name of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine?
The IUPAC name of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine (CID 106543385) is N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine.
What is the SMILES notation for N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine?
The canonical SMILES for N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine is CC(CN)CNc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine?
The InChIKey is JLINGQIWHAZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(6-15)7-17-14-11-5-13-12(18-8-19-13)4-10(11)2-3-16-14/h2-5,9H,6-8,15H2,1H3,(H,16,17).
What are the key properties of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine?
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine has a molecular weight of 259.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine is sourced from PubChem (CID 106543385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).