1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine

C16H15BrINO2 — CID 43486228

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(I)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H15BrINO2/c1-19-16(10-2-4-11(18)5-3-10)12-8-14-15(9-13(12)17)21-7-6-20-14/h2-5,8-9,16,19H,6-7H2,1H3
InChIKeyBJJLODLZIGHRRO-UHFFFAOYSA-N
MW460.11 g/mol
LogP4.13
Rot. Bonds3

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine (PubChem CID 43486228) has the molecular formula C16H15BrINO2 and a molecular weight of 460.11 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine
PubChem CID43486228
Molecular FormulaC16H15BrINO2
Molecular Weight460.11 g/mol
Exact Mass458.93
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(I)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H15BrINO2/c1-19-16(10-2-4-11(18)5-3-10)12-8-14-15(9-13(12)17)21-7-6-20-14/h2-5,8-9,16,19H,6-7H2,1H3
InChIKeyBJJLODLZIGHRRO-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.11
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-phenylmethanamine
CID 43486217
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine
CID 107960685
1-(2,5-dibromophenyl)-1-(4-iodophenyl)-N-methylmethanamine
CID 43482225
1-(2-bromo-4,5-dimethoxyphenyl)-1-(4-iodophenyl)-N-methylmethanamine
CID 43485032
1-(4-bromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 105010417
1-(5-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43483271
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine
CID 43486189
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-iodophenyl)-N-methylmethanamine
CID 43483287
1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43486904
1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43629800
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79691117
1-(2,5-dibromophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 62200884

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine (CID 43486228) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine is CNC(c1ccc(I)cc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine?
The InChIKey is BJJLODLZIGHRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrINO2/c1-19-16(10-2-4-11(18)5-3-10)12-8-14-15(9-13(12)17)21-7-6-20-14/h2-5,8-9,16,19H,6-7H2,1H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine has a molecular weight of 460.11 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-iodophenyl)-N-methylmethanamine is sourced from PubChem (CID 43486228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).