N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine

C16H14Cl3NO — CID 43788569

IUPACN-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCC(Nc1ccc2c(c1)CCO2)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H14Cl3NO/c1-9(12-3-4-13(17)16(19)15(12)18)20-11-2-5-14-10(8-11)6-7-21-14/h2-5,8-9,20H,6-7H2,1H3
InChIKeyGYUKIBVJQTVAEQ-UHFFFAOYSA-N
MW342.65 g/mol
LogP5.75
Rot. Bonds3

About N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine

N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 43788569) has the molecular formula C16H14Cl3NO and a molecular weight of 342.65 g/mol. Its IUPAC name is N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID43788569
Molecular FormulaC16H14Cl3NO
Molecular Weight342.65 g/mol
Exact Mass341.01
IUPAC NameN-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCC(Nc1ccc2c(c1)CCO2)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H14Cl3NO/c1-9(12-3-4-13(17)16(19)15(12)18)20-11-2-5-14-10(8-11)6-7-21-14/h2-5,8-9,20H,6-7H2,1H3
InChIKeyGYUKIBVJQTVAEQ-UHFFFAOYSA-N
XLogP5.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732776
2-[1-(2,3-dihydro-1-benzofuran-5-ylamino)ethyl]-5-methylphenol
CID 43732552
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 82963206
N-[1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732693
2,6-dichloro-4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]phenol
CID 107678862
N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 102613241
3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43755615
3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43762854
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodoaniline
CID 43773391
N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732657
2-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 42951852
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
CID 43096444

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine (CID 43788569) is N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine is CC(Nc1ccc2c(c1)CCO2)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is GYUKIBVJQTVAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO/c1-9(12-3-4-13(17)16(19)15(12)18)20-11-2-5-14-10(8-11)6-7-21-14/h2-5,8-9,20H,6-7H2,1H3.
What are the key properties of N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine?
N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 342.65 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 43788569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).