N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

C16H19ClN2O2 — CID 106542823

IUPACN-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESCC(CCCCl)Nc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H19ClN2O2/c1-11(3-2-5-17)19-16-13-10-15-14(20-7-8-21-15)9-12(13)4-6-18-16/h4,6,9-11H,2-3,5,7-8H2,1H3,(H,18,19)
InChIKeyGNUPDYAVUASCTM-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.83
Rot. Bonds5

About N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (PubChem CID 106542823) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.

Molecular Properties

Compound NameN-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
PubChem CID106542823
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC NameN-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESCC(CCCCl)Nc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H19ClN2O2/c1-11(3-2-5-17)19-16-13-10-15-14(20-7-8-21-15)9-12(13)4-6-18-16/h4,6,9-11H,2-3,5,7-8H2,1H3,(H,18,19)
InChIKeyGNUPDYAVUASCTM-UHFFFAOYSA-N
XLogP3.83
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine with MolForge

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Related Compounds

N-pentan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106537238
4-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-1,4-diamine
CID 106543461
4-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)pentane-2,4-diamine
CID 106543511
N-pent-4-en-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539518
N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539941
N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
CID 106542820
N-(4-methylhexan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538917
N-(4-bromo-3-methylbutan-2-yl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543100
N-(1-chloro-2-methylbutan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542750
1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine
CID 106540632
N-(1-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537549
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The IUPAC name of N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (CID 106542823) is N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.
What is the SMILES notation for N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The canonical SMILES for N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is CC(CCCCl)Nc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The InChIKey is GNUPDYAVUASCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-11(3-2-5-17)19-16-13-10-15-14(20-7-8-21-15)9-12(13)4-6-18-16/h4,6,9-11H,2-3,5,7-8H2,1H3,(H,18,19).
What are the key properties of N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
N-(5-chloropentan-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, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is sourced from PubChem (CID 106542823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).