3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol

C16H20N2O3 — CID 106539218

IUPAC3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H20N2O3/c1-16(2,10-19)9-18-15-12-8-14-13(20-5-6-21-14)7-11(12)3-4-17-15/h3-4,7-8,19H,5-6,9-10H2,1-2H3,(H,17,18)
InChIKeySHUGYEBCMYFFJH-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.44
Rot. Bonds4

About 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol

3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol (PubChem CID 106539218) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol
PubChem CID106539218
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1nccc2cc3c(cc12)OCCO3
InChIInChI=1S/C16H20N2O3/c1-16(2,10-19)9-18-15-12-8-14-13(20-5-6-21-14)7-11(12)3-4-17-15/h3-4,7-8,19H,5-6,9-10H2,1-2H3,(H,17,18)
InChIKeySHUGYEBCMYFFJH-UHFFFAOYSA-N
XLogP2.44
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol (CID 106539218) is 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1nccc2cc3c(cc12)OCCO3.
What is the InChIKey of 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol?
The InChIKey is SHUGYEBCMYFFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,10-19)9-18-15-12-8-14-13(20-5-6-21-14)7-11(12)3-4-17-15/h3-4,7-8,19H,5-6,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol?
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol has a molecular weight of 288.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 106539218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).