3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine

C17H14N2O2 — CID 24951693

IUPAC3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine
SMILESCc1ccc2c(N)nc(-c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C17H14N2O2/c1-10-2-4-13-12(6-10)7-14(19-17(13)18)11-3-5-15-16(8-11)21-9-20-15/h2-8H,9H2,1H3,(H2,18,19)
InChIKeyPPGPQZUOKSGETJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.52
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine

3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine (PubChem CID 24951693) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine
PubChem CID24951693
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine
SMILESCc1ccc2c(N)nc(-c3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C17H14N2O2/c1-10-2-4-13-12(6-10)7-14(19-17(13)18)11-3-5-15-16(8-11)21-9-20-15/h2-8H,9H2,1H3,(H2,18,19)
InChIKeyPPGPQZUOKSGETJ-UHFFFAOYSA-N
XLogP3.52
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine (CID 24951693) is 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine is Cc1ccc2c(N)nc(-c3ccc4c(c3)OCO4)cc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine?
The InChIKey is PPGPQZUOKSGETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-10-2-4-13-12(6-10)7-14(19-17(13)18)11-3-5-15-16(8-11)21-9-20-15/h2-8H,9H2,1H3,(H2,18,19).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine?
3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine has a molecular weight of 278.31 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-methylisoquinolin-1-amine is sourced from PubChem (CID 24951693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).