1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol

C15H19N3O3 — CID 106541078

IUPAC1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol
SMILESCC(O)CNCCNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H19N3O3/c1-10(19)8-16-4-5-18-15-12-7-14-13(20-9-21-14)6-11(12)2-3-17-15/h2-3,6-7,10,16,19H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyPWQFSVQAABRPFL-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.35
Rot. Bonds6

About 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol

1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol (PubChem CID 106541078) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol
PubChem CID106541078
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol
SMILESCC(O)CNCCNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H19N3O3/c1-10(19)8-16-4-5-18-15-12-7-14-13(20-9-21-14)6-11(12)2-3-17-15/h2-3,6-7,10,16,19H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyPWQFSVQAABRPFL-UHFFFAOYSA-N
XLogP1.35
TPSA75.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol with MolForge

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Related Compounds

N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
1-[2-[(7-methoxyisoquinolin-1-yl)amino]ethylamino]propan-2-ol
CID 106541080
N-(2-methylsulfinylpropyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539645
N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine
CID 106540394
5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)pentanamide
CID 106238731
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-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539486
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol?
The IUPAC name of 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol (CID 106541078) is 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol is CC(O)CNCCNc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol?
The InChIKey is PWQFSVQAABRPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(19)8-16-4-5-18-15-12-7-14-13(20-9-21-14)6-11(12)2-3-17-15/h2-3,6-7,10,16,19H,4-5,8-9H2,1H3,(H,17,18).
What are the key properties of 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol?
1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol has a molecular weight of 289.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol is sourced from PubChem (CID 106541078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).