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

C22H23NOS — CID 13008994

IUPAC2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine
SMILESCOc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23NOS/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16-17,23H2,1H3
InChIKeyUSJAPMAPKACCAJ-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.68
Rot. Bonds7

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

2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine (PubChem CID 13008994) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine
PubChem CID13008994
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine
SMILESCOc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23NOS/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16-17,23H2,1H3
InChIKeyUSJAPMAPKACCAJ-UHFFFAOYSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.68
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-methoxyphenyl)-diphenylmethyl]sulfanylethanamine?
The IUPAC name of 2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine (CID 13008994) is 2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine.
What is the SMILES notation for 2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine?
The canonical SMILES for 2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine is COc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine?
The InChIKey is USJAPMAPKACCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16-17,23H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine?
2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine has a molecular weight of 349.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine is sourced from PubChem (CID 13008994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).