N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

C16H18N2O3 — CID 106538565

IUPACN-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESc1cc2cc3c(cc2c(NC2CCCOC2)n1)OCCO3
InChIInChI=1S/C16H18N2O3/c1-2-12(10-19-5-1)18-16-13-9-15-14(20-6-7-21-15)8-11(13)3-4-17-16/h3-4,8-9,12H,1-2,5-7,10H2,(H,17,18)
InChIKeyVQZGHLSYROTWLT-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.60
Rot. Bonds2

About N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (PubChem CID 106538565) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.

Molecular Properties

Compound NameN-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
PubChem CID106538565
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESc1cc2cc3c(cc2c(NC2CCCOC2)n1)OCCO3
InChIInChI=1S/C16H18N2O3/c1-2-12(10-19-5-1)18-16-13-9-15-14(20-6-7-21-15)8-11(13)3-4-17-16/h3-4,8-9,12H,1-2,5-7,10H2,(H,17,18)
InChIKeyVQZGHLSYROTWLT-UHFFFAOYSA-N
XLogP2.60
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine
CID 106540364
3-iodo-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 130639694
7-methyl-N-(oxepan-4-yl)isoquinolin-1-amine
CID 167907426
5-methoxy-N-(oxan-3-yl)isoquinolin-1-amine
CID 106538566
3-N-[(3S)-oxan-3-yl]pyrazine-2,3-diamine
CID 130627526
4-bromo-N-(oxan-3-yl)pyrimidin-2-amine
CID 115048116
N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537856
N-(1-cyclopentylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538685
2,5-dichloro-N-(oxan-3-yl)pyrimidin-4-amine
CID 79633134
4-bromo-N-(oxan-3-yl)pyridin-2-amine
CID 130608088
N-(oxan-3-yl)-4-pyrazin-2-ylpyrimidin-2-amine
CID 128559210
N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106543598

Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The IUPAC name of N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (CID 106538565) is N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.
What is the SMILES notation for N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The canonical SMILES for N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is c1cc2cc3c(cc2c(NC2CCCOC2)n1)OCCO3.
What is the InChIKey of N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The InChIKey is VQZGHLSYROTWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-12(10-19-5-1)18-16-13-9-15-14(20-6-7-21-15)8-11(13)3-4-17-16/h3-4,8-9,12H,1-2,5-7,10H2,(H,17,18).
What are the key properties of N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine has a molecular weight of 286.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is sourced from PubChem (CID 106538565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).