N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine

C16H21N3O2 — CID 106540875

IUPACN'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(CC(C)(C)CN)c1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C16H21N3O2/c1-16(2,8-17)9-19(3)15-12-7-14-13(20-10-21-14)6-11(12)4-5-18-15/h4-7H,8-10,17H2,1-3H3
InChIKeyYDMCAJOJJOCROT-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.38
Rot. Bonds4

About N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine

N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 106540875) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine
PubChem CID106540875
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(CC(C)(C)CN)c1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C16H21N3O2/c1-16(2,8-17)9-19(3)15-12-7-14-13(20-10-21-14)6-11(12)4-5-18-15/h4-7H,8-10,17H2,1-3H3
InChIKeyYDMCAJOJJOCROT-UHFFFAOYSA-N
XLogP2.38
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine (CID 106540875) is N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine is CN(CC(C)(C)CN)c1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is YDMCAJOJJOCROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,8-17)9-19(3)15-12-7-14-13(20-10-21-14)6-11(12)4-5-18-15/h4-7H,8-10,17H2,1-3H3.
What are the key properties of N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine?
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 287.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 106540875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).