7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine

C14H19BrO2 — CID 61098077

IUPAC7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCC(C)C(Br)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19BrO2/c1-3-10(2)14(15)11-5-6-12-13(9-11)17-8-4-7-16-12/h5-6,9-10,14H,3-4,7-8H2,1-2H3
InChIKeyPNAHXLWBNNUQGH-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.33
Rot. Bonds3

About 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 61098077) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID61098077
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCC(C)C(Br)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19BrO2/c1-3-10(2)14(15)11-5-6-12-13(9-11)17-8-4-7-16-12/h5-6,9-10,14H,3-4,7-8H2,1-2H3
InChIKeyPNAHXLWBNNUQGH-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.33
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

7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
CID 116715045
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
CID 171268724
[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
CID 7129415
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
CID 43489566
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 61098077) is 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine is CCC(C)C(Br)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is PNAHXLWBNNUQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-10(2)14(15)11-5-6-12-13(9-11)17-8-4-7-16-12/h5-6,9-10,14H,3-4,7-8H2,1-2H3.
What are the key properties of 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 299.21 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 61098077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).