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

C16H14BrCl2NO — CID 107787470

IUPAC4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H14BrCl2NO/c1-9(10-2-5-14-11(8-10)6-7-21-14)20-13-4-3-12(17)15(18)16(13)19/h2-5,8-9,20H,6-7H2,1H3
InChIKeyANCWJQDKQLEQHU-UHFFFAOYSA-N
MW387.10 g/mol
LogP5.86
Rot. Bonds3

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

4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline (PubChem CID 107787470) has the molecular formula C16H14BrCl2NO and a molecular weight of 387.10 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
PubChem CID107787470
Molecular FormulaC16H14BrCl2NO
Molecular Weight387.10 g/mol
Exact Mass384.96
IUPAC Name4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H14BrCl2NO/c1-9(10-2-5-14-11(8-10)6-7-21-14)20-13-4-3-12(17)15(18)16(13)19/h2-5,8-9,20H,6-7H2,1H3
InChIKeyANCWJQDKQLEQHU-UHFFFAOYSA-N
XLogP5.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.10
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylaniline
CID 43766595
2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 43773640
5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
CID 82693170
4-chloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyridin-3-amine
CID 83167004
4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline
CID 82859890
4-bromo-2,3-dichloro-N-[1-(3,5-difluorophenyl)ethyl]aniline
CID 107787506
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]-2-methoxyaniline
CID 43757843
(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 81382292
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 81379156
4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 107788093
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648489

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline (CID 107787470) is 4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline is CC(Nc1ccc(Br)c(Cl)c1Cl)c1ccc2c(c1)CCO2.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
The InChIKey is ANCWJQDKQLEQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2NO/c1-9(10-2-5-14-11(8-10)6-7-21-14)20-13-4-3-12(17)15(18)16(13)19/h2-5,8-9,20H,6-7H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline has a molecular weight of 387.10 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline is sourced from PubChem (CID 107787470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).