N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline

C17H28N2S — CID 118584768

IUPACN-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESCSCCCN(CCCN1CCCC1)c1ccccc1
InChIInChI=1S/C17H28N2S/c1-20-16-8-15-19(17-9-3-2-4-10-17)14-7-13-18-11-5-6-12-18/h2-4,9-10H,5-8,11-16H2,1H3
InChIKeyLXSKOHRCRGBOSN-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.73
Rot. Bonds9

About N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline

N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline (PubChem CID 118584768) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
PubChem CID118584768
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC NameN-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESCSCCCN(CCCN1CCCC1)c1ccccc1
InChIInChI=1S/C17H28N2S/c1-20-16-8-15-19(17-9-3-2-4-10-17)14-7-13-18-11-5-6-12-18/h2-4,9-10H,5-8,11-16H2,1H3
InChIKeyLXSKOHRCRGBOSN-UHFFFAOYSA-N
XLogP3.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
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 N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline?
The IUPAC name of N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline (CID 118584768) is N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline?
The canonical SMILES for N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline is CSCCCN(CCCN1CCCC1)c1ccccc1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline?
The InChIKey is LXSKOHRCRGBOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-20-16-8-15-19(17-9-3-2-4-10-17)14-7-13-18-11-5-6-12-18/h2-4,9-10H,5-8,11-16H2,1H3.
What are the key properties of N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline?
N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline has a molecular weight of 292.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline is sourced from PubChem (CID 118584768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).