N-benzyl-N-(phenyldisulfanyl)ethanamine

C15H17NS2 — CID 21441490

IUPACN-benzyl-N-(phenyldisulfanyl)ethanamine
SMILESCCN(Cc1ccccc1)SSc1ccccc1
InChIInChI=1S/C15H17NS2/c1-2-16(13-14-9-5-3-6-10-14)18-17-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyRUPCDUAWYJDHIB-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.86
Rot. Bonds6

About N-benzyl-N-(phenyldisulfanyl)ethanamine

N-benzyl-N-(phenyldisulfanyl)ethanamine (PubChem CID 21441490) has the molecular formula C15H17NS2 and a molecular weight of 275.44 g/mol. Its IUPAC name is N-benzyl-N-(phenyldisulfanyl)ethanamine.

Molecular Properties

Compound NameN-benzyl-N-(phenyldisulfanyl)ethanamine
PubChem CID21441490
Molecular FormulaC15H17NS2
Molecular Weight275.44 g/mol
Exact Mass275.08
IUPAC NameN-benzyl-N-(phenyldisulfanyl)ethanamine
SMILESCCN(Cc1ccccc1)SSc1ccccc1
InChIInChI=1S/C15H17NS2/c1-2-16(13-14-9-5-3-6-10-14)18-17-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyRUPCDUAWYJDHIB-UHFFFAOYSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(phenyldisulfanyl)ethanamine?
The IUPAC name of N-benzyl-N-(phenyldisulfanyl)ethanamine (CID 21441490) is N-benzyl-N-(phenyldisulfanyl)ethanamine.
What is the SMILES notation for N-benzyl-N-(phenyldisulfanyl)ethanamine?
The canonical SMILES for N-benzyl-N-(phenyldisulfanyl)ethanamine is CCN(Cc1ccccc1)SSc1ccccc1.
What is the InChIKey of N-benzyl-N-(phenyldisulfanyl)ethanamine?
The InChIKey is RUPCDUAWYJDHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS2/c1-2-16(13-14-9-5-3-6-10-14)18-17-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of N-benzyl-N-(phenyldisulfanyl)ethanamine?
N-benzyl-N-(phenyldisulfanyl)ethanamine has a molecular weight of 275.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(phenyldisulfanyl)ethanamine is sourced from PubChem (CID 21441490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).