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

C15H17BrN2O2 — CID 106542911

IUPACN-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESCCN(CCBr)c1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H17BrN2O2/c1-2-18(6-4-16)15-12-10-14-13(19-7-8-20-14)9-11(12)3-5-17-15/h3,5,9-10H,2,4,6-8H2,1H3
InChIKeyDYGGMHAZDZWZFC-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.23
Rot. Bonds4

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

N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (PubChem CID 106542911) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
PubChem CID106542911
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC NameN-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESCCN(CCBr)c1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C15H17BrN2O2/c1-2-18(6-4-16)15-12-10-14-13(19-7-8-20-14)9-11(12)3-5-17-15/h3,5,9-10H,2,4,6-8H2,1H3
InChIKeyDYGGMHAZDZWZFC-UHFFFAOYSA-N
XLogP3.23
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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(ethyl)amino]acetic acid
CID 106536023
2-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-N-methylpropane-1,2-diamine
CID 106543522
2-[2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl(prop-2-enyl)amino]ethanol
CID 106541610
2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol
CID 106541427
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
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylmethanethiol
CID 116995483
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N'-propan-2-ylpropane-1,3-diamine
CID 106536534
3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile
CID 106536648
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007
2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)ethanethiol
CID 116995484

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The IUPAC name of N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (CID 106542911) is N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The canonical SMILES for N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is CCN(CCBr)c1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The InChIKey is DYGGMHAZDZWZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-2-18(6-4-16)15-12-10-14-13(19-7-8-20-14)9-11(12)3-5-17-15/h3,5,9-10H,2,4,6-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine has a molecular weight of 337.22 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is sourced from PubChem (CID 106542911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).