2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline

C15H14BrNO3 — CID 61028059

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline
SMILESNc1ccccc1OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H14BrNO3/c16-11-8-15-14(18-5-6-19-15)7-10(11)9-20-13-4-2-1-3-12(13)17/h1-4,7-8H,5-6,9,17H2
InChIKeyHNEUWAPVKHWTLM-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.38
Rot. Bonds3

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline (PubChem CID 61028059) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline
PubChem CID61028059
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline
SMILESNc1ccccc1OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H14BrNO3/c16-11-8-15-14(18-5-6-19-15)7-10(11)9-20-13-4-2-1-3-12(13)17/h1-4,7-8H,5-6,9,17H2
InChIKeyHNEUWAPVKHWTLM-UHFFFAOYSA-N
XLogP3.38
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.38
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

2-[(2-bromophenyl)methoxy]aniline
CID 11208190
7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259997
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
7-[(2,3-dimethylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259900
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63216647
6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 32709027
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 17446305
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
CID 55373473
2-(2-aminophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43823034
14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline (CID 61028059) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline is Nc1ccccc1OCc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline?
The InChIKey is HNEUWAPVKHWTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-11-8-15-14(18-5-6-19-15)7-10(11)9-20-13-4-2-1-3-12(13)17/h1-4,7-8H,5-6,9,17H2.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline has a molecular weight of 336.19 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline is sourced from PubChem (CID 61028059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).