2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline

C16H14Br3NO — CID 43773640

IUPAC2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
SMILESCC(Nc1c(Br)cc(Br)cc1Br)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H14Br3NO/c1-9(10-2-3-15-11(6-10)4-5-21-15)20-16-13(18)7-12(17)8-14(16)19/h2-3,6-9,20H,4-5H2,1H3
InChIKeyCLTSNCLGMFRKLN-UHFFFAOYSA-N
MW476.01 g/mol
LogP6.08
Rot. Bonds3

About 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline

2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline (PubChem CID 43773640) has the molecular formula C16H14Br3NO and a molecular weight of 476.01 g/mol. Its IUPAC name is 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
PubChem CID43773640
Molecular FormulaC16H14Br3NO
Molecular Weight476.01 g/mol
Exact Mass472.86
IUPAC Name2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
SMILESCC(Nc1c(Br)cc(Br)cc1Br)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H14Br3NO/c1-9(10-2-3-15-11(6-10)4-5-21-15)20-16-13(18)7-12(17)8-14(16)19/h2-3,6-9,20H,4-5H2,1H3
InChIKeyCLTSNCLGMFRKLN-UHFFFAOYSA-N
XLogP6.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 107787470
(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 81382292
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648489
4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline
CID 82859890
5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
CID 82693170
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 81379156
(1R)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81347474
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopropanamine
CID 43754666
2,6-dichloro-4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]phenol
CID 107678862
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyridin-3-amine
CID 43756711
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodoaniline
CID 43773391
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylpentan-2-amine
CID 43775759

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
The IUPAC name of 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline (CID 43773640) is 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline.
What is the SMILES notation for 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
The canonical SMILES for 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline is CC(Nc1c(Br)cc(Br)cc1Br)c1ccc2c(c1)CCO2.
What is the InChIKey of 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
The InChIKey is CLTSNCLGMFRKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br3NO/c1-9(10-2-3-15-11(6-10)4-5-21-15)20-16-13(18)7-12(17)8-14(16)19/h2-3,6-9,20H,4-5H2,1H3.
What are the key properties of 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline has a molecular weight of 476.01 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline is sourced from PubChem (CID 43773640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).