N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine

C16H12N2O2 — CID 82582591

IUPACN-(1,3-benzodioxol-5-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3ccc4c(c3)OCO4)ccc2cn1
InChIInChI=1S/C16H12N2O2/c1-2-13(7-11-5-6-17-9-12(1)11)18-14-3-4-15-16(8-14)20-10-19-15/h1-9,18H,10H2
InChIKeyVCTAGEALPPPTOZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.71
Rot. Bonds2

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

N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine (PubChem CID 82582591) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)isoquinolin-6-amine
PubChem CID82582591
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC NameN-(1,3-benzodioxol-5-yl)isoquinolin-6-amine
SMILESc1cc2cc(Nc3ccc4c(c3)OCO4)ccc2cn1
InChIInChI=1S/C16H12N2O2/c1-2-13(7-11-5-6-17-9-12(1)11)18-14-3-4-15-16(8-14)20-10-19-15/h1-9,18H,10H2
InChIKeyVCTAGEALPPPTOZ-UHFFFAOYSA-N
XLogP3.71
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952755
2-N-(1,3-benzodioxol-5-yl)-4-N,6-N-bis[(Z)-1-pyridin-4-ylethylideneamino]pyrimidine-2,4,6-triamine
CID 10152064
N-(1,3-benzodioxol-5-yl)-2-pyridin-3-yloxyacetamide
CID 110863204
5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961708
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
N-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine
CID 90713193
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine
CID 117087047
4-amino-N-(1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 81235040
3-(1,3-benzodioxol-5-ylamino)phenol
CID 82537338
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965305
4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
CID 55156079

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine (CID 82582591) is N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine is c1cc2cc(Nc3ccc4c(c3)OCO4)ccc2cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine?
The InChIKey is VCTAGEALPPPTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-2-13(7-11-5-6-17-9-12(1)11)18-14-3-4-15-16(8-14)20-10-19-15/h1-9,18H,10H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine?
N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine has a molecular weight of 264.28 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine is sourced from PubChem (CID 82582591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).