8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine

C13H18O2 — CID 142578042

IUPAC8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc2c(cc1C(C)C)OCCCO2
InChIInChI=1S/C13H18O2/c1-9(2)11-8-13-12(7-10(11)3)14-5-4-6-15-13/h7-9H,4-6H2,1-3H3
InChIKeyKGSLVAFMRYSEOK-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.28
Rot. Bonds1

About 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine

8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 142578042) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID142578042
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc2c(cc1C(C)C)OCCCO2
InChIInChI=1S/C13H18O2/c1-9(2)11-8-13-12(7-10(11)3)14-5-4-6-15-13/h7-9H,4-6H2,1-3H3
InChIKeyKGSLVAFMRYSEOK-UHFFFAOYSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117417133
(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine
CID 117371420
dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol
CID 116909433
methoxy-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116947302
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
CID 117442400
5-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazol-3-amine
CID 117435984
8-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321995

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine (CID 142578042) is 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine is Cc1cc2c(cc1C(C)C)OCCCO2.
What is the InChIKey of 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is KGSLVAFMRYSEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)11-8-13-12(7-10(11)3)14-5-4-6-15-13/h7-9H,4-6H2,1-3H3.
What are the key properties of 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 206.28 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 142578042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).