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

C16H19ClN2O2 — CID 106542750

IUPACN-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESCCC(C)(CCl)Nc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H19ClN2O2/c1-3-16(2,10-17)19-15-12-9-14-13(20-6-7-21-14)8-11(12)4-5-18-15/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,19)
InChIKeyALUQMKRQXOISPZ-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.83
Rot. Bonds4

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

N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (PubChem CID 106542750) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
PubChem CID106542750
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESCCC(C)(CCl)Nc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H19ClN2O2/c1-3-16(2,10-17)19-15-12-9-14-13(20-6-7-21-14)8-11(12)4-5-18-15/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,19)
InChIKeyALUQMKRQXOISPZ-UHFFFAOYSA-N
XLogP3.83
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (CID 106542750) is N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is CCC(C)(CCl)Nc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The InChIKey is ALUQMKRQXOISPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-16(2,10-17)19-15-12-9-14-13(20-6-7-21-14)8-11(12)4-5-18-15/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,19).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine has a molecular weight of 306.79 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is sourced from PubChem (CID 106542750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).