N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C15H15ClN2O2 — CID 106542769

IUPACN-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESClC(CNc1nccc2cc3c(cc12)OCO3)C1CC1
InChIInChI=1S/C15H15ClN2O2/c16-12(9-1-2-9)7-18-15-11-6-14-13(19-8-20-14)5-10(11)3-4-17-15/h3-6,9,12H,1-2,7-8H2,(H,17,18)
InChIKeyBTZAAZVNJBPKJX-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.39
Rot. Bonds4

About N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106542769) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106542769
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC NameN-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESClC(CNc1nccc2cc3c(cc12)OCO3)C1CC1
InChIInChI=1S/C15H15ClN2O2/c16-12(9-1-2-9)7-18-15-11-6-14-13(19-8-20-14)5-10(11)3-4-17-15/h3-6,9,12H,1-2,7-8H2,(H,17,18)
InChIKeyBTZAAZVNJBPKJX-UHFFFAOYSA-N
XLogP3.39
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfinylpropyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539645
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(1-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537549
N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539486
N-[(2-aminocyclopentyl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543389
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
N-[[1-(chloromethyl)cyclopropyl]methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106543011
N-(1-cyclopentylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106538685
1-[2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)ethylamino]propan-2-ol
CID 106541078
N-[2-(oxolan-2-yl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537856

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106542769) is N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is ClC(CNc1nccc2cc3c(cc12)OCO3)C1CC1.
What is the InChIKey of N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is BTZAAZVNJBPKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c16-12(9-1-2-9)7-18-15-11-6-14-13(19-8-20-14)5-10(11)3-4-17-15/h3-6,9,12H,1-2,7-8H2,(H,17,18).
What are the key properties of N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 290.75 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-cyclopropylethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106542769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).