7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C15H13BrClNO3 — CID 43259997

IUPAC7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1COc1ccc(Cl)cc1Br)OCCO2
InChIInChI=1S/C15H13BrClNO3/c16-11-6-10(17)1-2-13(11)21-8-9-5-14-15(7-12(9)18)20-4-3-19-14/h1-2,5-7H,3-4,8,18H2
InChIKeyZKHLDGAODXJZBW-UHFFFAOYSA-N
MW370.63 g/mol
LogP4.03
Rot. Bonds3

About 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43259997) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43259997
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Name7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1COc1ccc(Cl)cc1Br)OCCO2
InChIInChI=1S/C15H13BrClNO3/c16-11-6-10(17)1-2-13(11)21-8-9-5-14-15(7-12(9)18)20-4-3-19-14/h1-2,5-7H,3-4,8,18H2
InChIKeyZKHLDGAODXJZBW-UHFFFAOYSA-N
XLogP4.03
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 54.03
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

7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63216647
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline
CID 61028059
7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 65124921
6-[(4-chlorophenyl)methoxy]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 65126828
7-[(2,3-dimethylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259900
5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline
CID 43349955
2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
CID 63459720
7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260276
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine
CID 115464894
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43259997) is 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Nc1cc2c(cc1COc1ccc(Cl)cc1Br)OCCO2.
What is the InChIKey of 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is ZKHLDGAODXJZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c16-11-6-10(17)1-2-13(11)21-8-9-5-14-15(7-12(9)18)20-4-3-19-14/h1-2,5-7H,3-4,8,18H2.
What are the key properties of 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 370.63 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43259997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).