N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine

C16H21N3O2 — CID 106540394

IUPACN'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine
SMILESCCNCCCNc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H21N3O2/c1-2-17-5-3-6-18-16-13-11-15-14(20-8-9-21-15)10-12(13)4-7-19-16/h4,7,10-11,17H,2-3,5-6,8-9H2,1H3,(H,18,19)
InChIKeyQBBIHCZASBZYFR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.42
Rot. Bonds6

About N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine

N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine (PubChem CID 106540394) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine
PubChem CID106540394
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine
SMILESCCNCCCNc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H21N3O2/c1-2-17-5-3-6-18-16-13-11-15-14(20-8-9-21-15)10-12(13)4-7-19-16/h4,7,10-11,17H,2-3,5-6,8-9H2,1H3,(H,18,19)
InChIKeyQBBIHCZASBZYFR-UHFFFAOYSA-N
XLogP2.42
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine (CID 106540394) is N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine is CCNCCCNc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine?
The InChIKey is QBBIHCZASBZYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-17-5-3-6-18-16-13-11-15-14(20-8-9-21-15)10-12(13)4-7-19-16/h4,7,10-11,17H,2-3,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine?
N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine has a molecular weight of 287.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 106540394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).