6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

C13H17ClO2 — CID 13202122

IUPAC6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)c1cc2c(cc1CCl)OCCO2
InChIInChI=1S/C13H17ClO2/c1-13(2,3)10-7-12-11(6-9(10)8-14)15-4-5-16-12/h6-7H,4-5,8H2,1-3H3
InChIKeyJOGULDZBLLOTFP-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.49
Rot. Bonds1

About 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 13202122) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID13202122
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)c1cc2c(cc1CCl)OCCO2
InChIInChI=1S/C13H17ClO2/c1-13(2,3)10-7-12-11(6-9(10)8-14)15-4-5-16-12/h6-7H,4-5,8H2,1-3H3
InChIKeyJOGULDZBLLOTFP-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 84687648
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
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
2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
CID 117379576
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
O-[2-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]hydroxylamine
CID 117391049
[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine
CID 84701271
6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 116926663
1-(methylamino)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 82476704
1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
CID 117435444
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 116855601

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine (CID 13202122) is 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine is CC(C)(C)c1cc2c(cc1CCl)OCCO2.
What is the InChIKey of 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is JOGULDZBLLOTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-13(2,3)10-7-12-11(6-9(10)8-14)15-4-5-16-12/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine?
6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 240.73 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 13202122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).