6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline

C37H52N2O2 — CID 162153943

IUPAC6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19N.C12H17N.C12H16O2/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h4-7H,8-10H2,1-3H3;4-7H,8-9H2,1-3H3;4-5,8H,6-7H2,1-3H3
InChIKeyZLONSRFJXOEAOI-UHFFFAOYSA-N
MW556.84 g/mol
LogP8.40
Rot. Bonds

About 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline

6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline (PubChem CID 162153943) has the molecular formula C37H52N2O2 and a molecular weight of 556.84 g/mol. Its IUPAC name is 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline
PubChem CID162153943
Molecular FormulaC37H52N2O2
Molecular Weight556.84 g/mol
Exact Mass556.40
IUPAC Name6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19N.C12H17N.C12H16O2/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h4-7H,8-10H2,1-3H3;4-7H,8-9H2,1-3H3;4-5,8H,6-7H2,1-3H3
InChIKeyZLONSRFJXOEAOI-UHFFFAOYSA-N
XLogP8.40
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene;2,2-dimethylpropane
CID 43835335
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dihydroindol-1-yl)-2-methylpropan-1-one
CID 113197943
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one
CID 158237982
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35408414
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2-methylidene-3,4-dihydro-1H-quinoline;methane
CID 162112953
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride
CID 39255650
2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline
CID 167068168
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine
CID 95479293
4-[2-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 110456979
2-tert-butyl-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 142196715

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline (CID 162153943) is 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline is CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZLONSRFJXOEAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H17N.C12H16O2/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h4-7H,8-10H2,1-3H3;4-7H,8-9H2,1-3H3;4-5,8H,6-7H2,1-3H3.
What are the key properties of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline?
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 556.84 g/mol, XLogP of 8.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162153943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).