2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine

C23H25NOS — CID 71582936

IUPAC2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine
SMILESCCOc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H25NOS/c1-2-25-22-15-13-21(14-16-22)23(26-18-17-24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2,17-18,24H2,1H3
InChIKeyQLYADQBZTPCMEJ-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.07
Rot. Bonds8

About 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine

2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine (PubChem CID 71582936) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine
PubChem CID71582936
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine
SMILESCCOc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H25NOS/c1-2-25-22-15-13-21(14-16-22)23(26-18-17-24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2,17-18,24H2,1H3
InChIKeyQLYADQBZTPCMEJ-UHFFFAOYSA-N
XLogP5.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine?
The IUPAC name of 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine (CID 71582936) is 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine.
What is the SMILES notation for 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine?
The canonical SMILES for 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine is CCOc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine?
The InChIKey is QLYADQBZTPCMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NOS/c1-2-25-22-15-13-21(14-16-22)23(26-18-17-24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,2,17-18,24H2,1H3.
What are the key properties of 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine?
2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine has a molecular weight of 363.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)-diphenylmethyl]sulfanylethanamine is sourced from PubChem (CID 71582936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).