N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline

C17H27NO2S — CID 71855531

IUPACN-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline
SMILESCc1c(CS(C)(=O)=O)cccc1NCCCC1CCCC1
InChIInChI=1S/C17H27NO2S/c1-14-16(13-21(2,19)20)10-5-11-17(14)18-12-6-9-15-7-3-4-8-15/h5,10-11,15,18H,3-4,6-9,12-13H2,1-2H3
InChIKeyNCZIGPRUGXPQSS-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.92
Rot. Bonds7

About N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline

N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline (PubChem CID 71855531) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline
PubChem CID71855531
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC NameN-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline
SMILESCc1c(CS(C)(=O)=O)cccc1NCCCC1CCCC1
InChIInChI=1S/C17H27NO2S/c1-14-16(13-21(2,19)20)10-5-11-17(14)18-12-6-9-15-7-3-4-8-15/h5,10-11,15,18H,3-4,6-9,12-13H2,1-2H3
InChIKeyNCZIGPRUGXPQSS-UHFFFAOYSA-N
XLogP3.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
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-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline?
The IUPAC name of N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline (CID 71855531) is N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline is Cc1c(CS(C)(=O)=O)cccc1NCCCC1CCCC1.
What is the InChIKey of N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline?
The InChIKey is NCZIGPRUGXPQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-14-16(13-21(2,19)20)10-5-11-17(14)18-12-6-9-15-7-3-4-8-15/h5,10-11,15,18H,3-4,6-9,12-13H2,1-2H3.
What are the key properties of N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline?
N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline has a molecular weight of 309.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentylpropyl)-2-methyl-3-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 71855531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).