2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline

C17H16ClNO — CID 104668341

IUPAC2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline
SMILESCCc1oc2ccccc2c1-c1cc(Cl)c(N)cc1C
InChIInChI=1S/C17H16ClNO/c1-3-15-17(11-6-4-5-7-16(11)20-15)12-9-13(18)14(19)8-10(12)2/h4-9H,3,19H2,1-2H3
InChIKeyIVKBGESIDVLDGE-UHFFFAOYSA-N
MW285.77 g/mol
LogP5.21
Rot. Bonds2

About 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline

2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline (PubChem CID 104668341) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline.

Molecular Properties

Compound Name2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline
PubChem CID104668341
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline
SMILESCCc1oc2ccccc2c1-c1cc(Cl)c(N)cc1C
InChIInChI=1S/C17H16ClNO/c1-3-15-17(11-6-4-5-7-16(11)20-15)12-9-13(18)14(19)8-10(12)2/h4-9H,3,19H2,1-2H3
InChIKeyIVKBGESIDVLDGE-UHFFFAOYSA-N
XLogP5.21
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.77
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline?
The IUPAC name of 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline (CID 104668341) is 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline.
What is the SMILES notation for 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline?
The canonical SMILES for 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline is CCc1oc2ccccc2c1-c1cc(Cl)c(N)cc1C.
What is the InChIKey of 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline?
The InChIKey is IVKBGESIDVLDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-3-15-17(11-6-4-5-7-16(11)20-15)12-9-13(18)14(19)8-10(12)2/h4-9H,3,19H2,1-2H3.
What are the key properties of 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline?
2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline has a molecular weight of 285.77 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-ethyl-1-benzofuran-3-yl)-5-methylaniline is sourced from PubChem (CID 104668341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).