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

C13H15N3O2 — CID 82571318

IUPACN'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
SMILESNCCCNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C13H15N3O2/c14-3-1-4-15-13-10-7-12-11(17-8-18-12)6-9(10)2-5-16-13/h2,5-7H,1,3-4,8,14H2,(H,15,16)
InChIKeyVDLFBPCASIMPPP-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.72
Rot. Bonds4

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

N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine (PubChem CID 82571318) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
PubChem CID82571318
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
SMILESNCCCNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C13H15N3O2/c14-3-1-4-15-13-10-7-12-11(17-8-18-12)6-9(10)2-5-16-13/h2,5-7H,1,3-4,8,14H2,(H,15,16)
InChIKeyVDLFBPCASIMPPP-UHFFFAOYSA-N
XLogP1.72
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide
CID 106238731
N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine
CID 106540394
4-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-1,4-diamine
CID 106543461
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol
CID 106541078
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-(2-prop-2-ynylsulfanylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106430477
N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537856
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

Frequently Asked Questions

What is the IUPAC name of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine?
The IUPAC name of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine (CID 82571318) is N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine.
What is the SMILES notation for N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine?
The canonical SMILES for N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine is NCCCNc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine?
The InChIKey is VDLFBPCASIMPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-3-1-4-15-13-10-7-12-11(17-8-18-12)6-9(10)2-5-16-13/h2,5-7H,1,3-4,8,14H2,(H,15,16).
What are the key properties of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine?
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine has a molecular weight of 245.28 g/mol, XLogP of 1.72, 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)propane-1,3-diamine is sourced from PubChem (CID 82571318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).