6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C16H15Br2NO2 — CID 43681824

IUPAC6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Br)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C16H15Br2NO2/c1-10(11-3-2-4-12(17)7-11)19-14-9-16-15(8-13(14)18)20-5-6-21-16/h2-4,7-10,19H,5-6H2,1H3
InChIKeyRGOVLKKKCHYONU-UHFFFAOYSA-N
MW413.11 g/mol
LogP5.16
Rot. Bonds3

About 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43681824) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43681824
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC Name6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC(Nc1cc2c(cc1Br)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C16H15Br2NO2/c1-10(11-3-2-4-12(17)7-11)19-14-9-16-15(8-13(14)18)20-5-6-21-16/h2-4,7-10,19H,5-6H2,1H3
InChIKeyRGOVLKKKCHYONU-UHFFFAOYSA-N
XLogP5.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.11
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol
CID 43681827
6-chloro-N-[1-(3-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674519
(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28643531
6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63426677
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
CID 43729592
(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 81382292
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
6-bromo-N-(1-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681820
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79508130
6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 102613385
6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681742

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43681824) is 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is CC(Nc1cc2c(cc1Br)OCCO2)c1cccc(Br)c1.
What is the InChIKey of 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is RGOVLKKKCHYONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c1-10(11-3-2-4-12(17)7-11)19-14-9-16-15(8-13(14)18)20-5-6-21-16/h2-4,7-10,19H,5-6H2,1H3.
What are the key properties of 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 413.11 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43681824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).