N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

C16H18N2O2 — CID 106539518

IUPACN-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESC=CCC(C)Nc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H18N2O2/c1-3-4-11(2)18-16-13-10-15-14(19-7-8-20-15)9-12(13)5-6-17-16/h3,5-6,9-11H,1,4,7-8H2,2H3,(H,17,18)
InChIKeyKFSBJBAQURBEIW-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.38
Rot. Bonds4

About N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (PubChem CID 106539518) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.

Molecular Properties

Compound NameN-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
PubChem CID106539518
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESC=CCC(C)Nc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H18N2O2/c1-3-4-11(2)18-16-13-10-15-14(19-7-8-20-15)9-12(13)5-6-17-16/h3,5-6,9-11H,1,4,7-8H2,2H3,(H,17,18)
InChIKeyKFSBJBAQURBEIW-UHFFFAOYSA-N
XLogP3.38
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The IUPAC name of N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (CID 106539518) is N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.
What is the SMILES notation for N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The canonical SMILES for N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is C=CCC(C)Nc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The InChIKey is KFSBJBAQURBEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-4-11(2)18-16-13-10-15-14(19-7-8-20-15)9-12(13)5-6-17-16/h3,5-6,9-11H,1,4,7-8H2,2H3,(H,17,18).
What are the key properties of N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine has a molecular weight of 270.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is sourced from PubChem (CID 106539518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).