2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

C38H46N2O3 — CID 143091036

IUPAC2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
SMILESCCC(C)=COc1ccccc1C.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16O.2C9H11N.C8H8O2/c1-4-10(2)9-13-12-8-6-5-7-11(12)3;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8/h5-9H,4H2,1-3H3;1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-4H,5-6H2
InChIKeyXUNZBVIQZSMVHJ-UHFFFAOYSA-N
MW578.80 g/mol
LogP8.52
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 143091036) has the molecular formula C38H46N2O3 and a molecular weight of 578.80 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
PubChem CID143091036
Molecular FormulaC38H46N2O3
Molecular Weight578.80 g/mol
Exact Mass578.35
IUPAC Name2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
SMILESCCC(C)=COc1ccccc1C.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16O.2C9H11N.C8H8O2/c1-4-10(2)9-13-12-8-6-5-7-11(12)3;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8/h5-9H,4H2,1-3H3;1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-4H,5-6H2
InChIKeyXUNZBVIQZSMVHJ-UHFFFAOYSA-N
XLogP8.52
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (CID 143091036) is 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is CCC(C)=COc1ccccc1C.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
The InChIKey is XUNZBVIQZSMVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.2C9H11N.C8H8O2/c1-4-10(2)9-13-12-8-6-5-7-11(12)3;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8/h5-9H,4H2,1-3H3;1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1-4H,5-6H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 578.80 g/mol, XLogP of 8.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine;1-methyl-2-(2-methylbut-1-enoxy)benzene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 143091036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).