2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol

C16H20N2O3 — CID 106541427

IUPAC2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol
SMILESCCCCN(CCO)c1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C16H20N2O3/c1-2-3-6-18(7-8-19)16-13-10-15-14(20-11-21-15)9-12(13)4-5-17-16/h4-5,9-10,19H,2-3,6-8,11H2,1H3
InChIKeyDKMKNPZULLQKQJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.56
Rot. Bonds6

About 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol

2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol (PubChem CID 106541427) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol
PubChem CID106541427
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol
SMILESCCCCN(CCO)c1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C16H20N2O3/c1-2-3-6-18(7-8-19)16-13-10-15-14(20-11-21-15)9-12(13)4-5-17-16/h4-5,9-10,19H,2-3,6-8,11H2,1H3
InChIKeyDKMKNPZULLQKQJ-UHFFFAOYSA-N
XLogP2.56
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol with MolForge

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Related Compounds

2-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(ethyl)amino]ethanol
CID 106541393
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(prop-2-enyl)amino]ethanol
CID 106541610
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N'-propan-2-ylpropane-1,3-diamine
CID 106536534
N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542911
2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol
CID 106768099
2-[cyclopropyl(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)amino]ethanol
CID 106541360
1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol
CID 106542881
1-[2-aminoethyl(butyl)amino]isoquinolin-7-ol
CID 106542281
2-[(5-bromoisoquinolin-1-yl)-butylamino]ethanol
CID 106541425
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(ethyl)amino]acetic acid
CID 106536023
3-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)-3-methylpentan-1-ol
CID 106171503
3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile
CID 106536648

Frequently Asked Questions

What is the IUPAC name of 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol?
The IUPAC name of 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol (CID 106541427) is 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol.
What is the SMILES notation for 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol?
The canonical SMILES for 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol is CCCCN(CCO)c1nccc2cc3c(cc12)OCO3.
What is the InChIKey of 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol?
The InChIKey is DKMKNPZULLQKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-3-6-18(7-8-19)16-13-10-15-14(20-11-21-15)9-12(13)4-5-17-16/h4-5,9-10,19H,2-3,6-8,11H2,1H3.
What are the key properties of 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol?
2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol has a molecular weight of 288.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol is sourced from PubChem (CID 106541427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).