2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine

C16H22N2O2S — CID 57183097

IUPAC2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1occ2ccc(CN3CCOCC3)cc12
InChIInChI=1S/C16H22N2O2S/c17-3-8-21-12-16-15-9-13(1-2-14(15)11-20-16)10-18-4-6-19-7-5-18/h1-2,9,11H,3-8,10,12,17H2
InChIKeyHCCFPLHSHKVXBQ-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.46
Rot. Bonds6

About 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine

2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine (PubChem CID 57183097) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine
PubChem CID57183097
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1occ2ccc(CN3CCOCC3)cc12
InChIInChI=1S/C16H22N2O2S/c17-3-8-21-12-16-15-9-13(1-2-14(15)11-20-16)10-18-4-6-19-7-5-18/h1-2,9,11H,3-8,10,12,17H2
InChIKeyHCCFPLHSHKVXBQ-UHFFFAOYSA-N
XLogP2.46
TPSA51.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.46
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 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine (CID 57183097) is 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine is NCCSCc1occ2ccc(CN3CCOCC3)cc12.
What is the InChIKey of 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine?
The InChIKey is HCCFPLHSHKVXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c17-3-8-21-12-16-15-9-13(1-2-14(15)11-20-16)10-18-4-6-19-7-5-18/h1-2,9,11H,3-8,10,12,17H2.
What are the key properties of 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine?
2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine has a molecular weight of 306.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(morpholin-4-ylmethyl)-2-benzofuran-1-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 57183097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).