N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C17H22N2O2 — CID 106538917

IUPACN-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCCC(C)CC(C)Nc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C17H22N2O2/c1-4-11(2)7-12(3)19-17-14-9-16-15(20-10-21-16)8-13(14)5-6-18-17/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,18,19)
InChIKeyRQEDOZMZJAWTRG-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.20
Rot. Bonds5

About N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106538917) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106538917
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCCC(C)CC(C)Nc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C17H22N2O2/c1-4-11(2)7-12(3)19-17-14-9-16-15(20-10-21-16)8-13(14)5-6-18-17/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,18,19)
InChIKeyRQEDOZMZJAWTRG-UHFFFAOYSA-N
XLogP4.20
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine with MolForge

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Related Compounds

4-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)pentane-2,4-diamine
CID 106543511
4-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-1,4-diamine
CID 106543461
N-pent-1-yn-3-yl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106231129
N-pentan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106537238
N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543100
N-(1-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537549
N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539518
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542823
N-(1-cyclopentylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538685
N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539941
5-propyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 16638151

Frequently Asked Questions

What is the IUPAC name of N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106538917) is N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is CCC(C)CC(C)Nc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is RQEDOZMZJAWTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-11(2)7-12(3)19-17-14-9-16-15(20-10-21-16)8-13(14)5-6-18-17/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,18,19).
What are the key properties of N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 286.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106538917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).