2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine

C17H19NOS — CID 12614449

IUPAC2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine
SMILESCNCCSC1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C17H19NOS/c1-18-10-11-20-17-12-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,17-18H,10-12H2,1H3
InChIKeyNLXPDVGUOCFTRA-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.03
Rot. Bonds4

About 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine

2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine (PubChem CID 12614449) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine
PubChem CID12614449
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine
SMILESCNCCSC1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C17H19NOS/c1-18-10-11-20-17-12-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,17-18H,10-12H2,1H3
InChIKeyNLXPDVGUOCFTRA-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine?
The IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine (CID 12614449) is 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine.
What is the SMILES notation for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine?
The canonical SMILES for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine is CNCCSC1Cc2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine?
The InChIKey is NLXPDVGUOCFTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-18-10-11-20-17-12-13-6-2-4-8-15(13)19-16-9-5-3-7-14(16)17/h2-9,17-18H,10-12H2,1H3.
What are the key properties of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine?
2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine has a molecular weight of 285.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine is sourced from PubChem (CID 12614449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).