1-(2-benzylsulfanylethyl)pyrrolidin-3-amine

C13H20N2S — CID 120837473

IUPAC1-(2-benzylsulfanylethyl)pyrrolidin-3-amine
SMILESNC1CCN(CCSCc2ccccc2)C1
InChIInChI=1S/C13H20N2S/c14-13-6-7-15(10-13)8-9-16-11-12-4-2-1-3-5-12/h1-5,13H,6-11,14H2
InChIKeyXVUBLGMQBQEUOE-UHFFFAOYSA-N
MW236.38 g/mol
LogP1.95
Rot. Bonds5

About 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine

1-(2-benzylsulfanylethyl)pyrrolidin-3-amine (PubChem CID 120837473) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)pyrrolidin-3-amine
PubChem CID120837473
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-(2-benzylsulfanylethyl)pyrrolidin-3-amine
SMILESNC1CCN(CCSCc2ccccc2)C1
InChIInChI=1S/C13H20N2S/c14-13-6-7-15(10-13)8-9-16-11-12-4-2-1-3-5-12/h1-5,13H,6-11,14H2
InChIKeyXVUBLGMQBQEUOE-UHFFFAOYSA-N
XLogP1.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine?
The IUPAC name of 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine (CID 120837473) is 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine?
The canonical SMILES for 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine is NC1CCN(CCSCc2ccccc2)C1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine?
The InChIKey is XVUBLGMQBQEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c14-13-6-7-15(10-13)8-9-16-11-12-4-2-1-3-5-12/h1-5,13H,6-11,14H2.
What are the key properties of 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine?
1-(2-benzylsulfanylethyl)pyrrolidin-3-amine has a molecular weight of 236.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)pyrrolidin-3-amine is sourced from PubChem (CID 120837473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).