N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine

C15H23NO4S — CID 65094225

IUPACN-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
SMILESCCNC1COc2cc(OCCCS(=O)(=O)CC)ccc21
InChIInChI=1S/C15H23NO4S/c1-3-16-14-11-20-15-10-12(6-7-13(14)15)19-8-5-9-21(17,18)4-2/h6-7,10,14,16H,3-5,8-9,11H2,1-2H3
InChIKeyTTYMFJQMBVQHPE-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.93
Rot. Bonds8

About N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine

N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 65094225) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
PubChem CID65094225
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine
SMILESCCNC1COc2cc(OCCCS(=O)(=O)CC)ccc21
InChIInChI=1S/C15H23NO4S/c1-3-16-14-11-20-15-10-12(6-7-13(14)15)19-8-5-9-21(17,18)4-2/h6-7,10,14,16H,3-5,8-9,11H2,1-2H3
InChIKeyTTYMFJQMBVQHPE-UHFFFAOYSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine (CID 65094225) is N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine is CCNC1COc2cc(OCCCS(=O)(=O)CC)ccc21.
What is the InChIKey of N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is TTYMFJQMBVQHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-16-14-11-20-15-10-12(6-7-13(14)15)19-8-5-9-21(17,18)4-2/h6-7,10,14,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine?
N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 313.42 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(3-ethylsulfonylpropoxy)-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 65094225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).