6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine

C16H16BrNO3 — CID 107722585

IUPAC6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cc(Oc2cc3c(cc2N)OCCO3)cc(C)c1Br
InChIInChI=1S/C16H16BrNO3/c1-9-5-11(6-10(2)16(9)17)21-13-8-15-14(7-12(13)18)19-3-4-20-15/h5-8H,3-4,18H2,1-2H3
InChIKeySMUWARLXTNPEGP-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.21
Rot. Bonds2

About 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine

6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 107722585) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID107722585
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cc(Oc2cc3c(cc2N)OCCO3)cc(C)c1Br
InChIInChI=1S/C16H16BrNO3/c1-9-5-11(6-10(2)16(9)17)21-13-8-15-14(7-12(13)18)19-3-4-20-15/h5-8H,3-4,18H2,1-2H3
InChIKeySMUWARLXTNPEGP-UHFFFAOYSA-N
XLogP4.21
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3,6-trimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43345537
6-(5-fluoro-2-methylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 102980224
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline
CID 107722631
6-pyridin-3-yloxy-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43144876
6-propoxy-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43247834
2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
CID 107722583
4-amino-3-(4-bromo-3,5-dimethylphenoxy)-N-methylbenzamide
CID 107722490
6-(3,5-dimethylcyclohexyl)oxy-2,3-dihydro-1,4-benzodioxin-7-amine
CID 64729566
7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63216647
6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 112587056
6-(4-bromo-3,5-dimethylphenoxy)quinolin-5-amine
CID 107722598

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 107722585) is 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1cc(Oc2cc3c(cc2N)OCCO3)cc(C)c1Br.
What is the InChIKey of 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is SMUWARLXTNPEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-9-5-11(6-10(2)16(9)17)21-13-8-15-14(7-12(13)18)19-3-4-20-15/h5-8H,3-4,18H2,1-2H3.
What are the key properties of 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 350.21 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 107722585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).