[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium

C20H25ClNO+ — CID 69204924

IUPAC[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1Cc2cc(C)cc(-c3ccc(Cl)cc3)c2O1
InChIInChI=1S/C20H25ClNO/c1-5-22(4,6-2)19-13-16-11-14(3)12-18(20(16)23-19)15-7-9-17(21)10-8-15/h7-12,19H,5-6,13H2,1-4H3/q+1
InChIKeyKEZXGXUGTLAIFP-UHFFFAOYSA-N
MW330.88 g/mol
LogP5.06
Rot. Bonds4

About [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium

[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium (PubChem CID 69204924) has the molecular formula C20H25ClNO+ and a molecular weight of 330.88 g/mol. Its IUPAC name is [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium.

Molecular Properties

Compound Name[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
PubChem CID69204924
Molecular FormulaC20H25ClNO+
Molecular Weight330.88 g/mol
Exact Mass330.16
IUPAC Name[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1Cc2cc(C)cc(-c3ccc(Cl)cc3)c2O1
InChIInChI=1S/C20H25ClNO/c1-5-22(4,6-2)19-13-16-11-14(3)12-18(20(16)23-19)15-7-9-17(21)10-8-15/h7-12,19H,5-6,13H2,1-4H3/q+1
InChIKeyKEZXGXUGTLAIFP-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.88
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
The IUPAC name of [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium (CID 69204924) is [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium.
What is the SMILES notation for [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
The canonical SMILES for [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium is CC[N+](C)(CC)C1Cc2cc(C)cc(-c3ccc(Cl)cc3)c2O1.
What is the InChIKey of [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
The InChIKey is KEZXGXUGTLAIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClNO/c1-5-22(4,6-2)19-13-16-11-14(3)12-18(20(16)23-19)15-7-9-17(21)10-8-15/h7-12,19H,5-6,13H2,1-4H3/q+1.
What are the key properties of [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium has a molecular weight of 330.88 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium is sourced from PubChem (CID 69204924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).