4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline

C14H21NO3S — CID 63119751

IUPAC4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline
SMILESNc1ccc(OCCS(=O)(=O)CC2CCCC2)cc1
InChIInChI=1S/C14H21NO3S/c15-13-5-7-14(8-6-13)18-9-10-19(16,17)11-12-3-1-2-4-12/h5-8,12H,1-4,9-11,15H2
InChIKeyBQEMTJGLVUBXFC-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.25
Rot. Bonds6

About 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline

4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline (PubChem CID 63119751) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline
PubChem CID63119751
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline
SMILESNc1ccc(OCCS(=O)(=O)CC2CCCC2)cc1
InChIInChI=1S/C14H21NO3S/c15-13-5-7-14(8-6-13)18-9-10-19(16,17)11-12-3-1-2-4-12/h5-8,12H,1-4,9-11,15H2
InChIKeyBQEMTJGLVUBXFC-UHFFFAOYSA-N
XLogP2.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cyclopentylmethyl 3-(4-aminophenoxy)propanoate
CID 61343403
4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline
CID 63119424
4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid
CID 82183011
2-cyclobutylethyl 3-(4-aminophenoxy)propanoate
CID 106203637
4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
CID 82178347
N-[2-(4-aminophenoxy)ethyl]-2-cycloheptylacetamide
CID 114457049
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline
CID 66394213
2-(4-aminophenoxy)-N-[(2-methylcyclopentyl)methyl]ethanesulfonamide
CID 107416496
3-(4-aminophenoxy)-N-(2-cyclopentylethyl)propanamide
CID 61102913
4-[3-[cyclohexylmethyl(methyl)amino]propoxy]aniline
CID 61444128
2-(4-aminophenoxy)-N-(3-ethylpentan-3-yl)ethanesulfonamide
CID 65039925
2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
CID 107843768

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline?
The IUPAC name of 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline (CID 63119751) is 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline?
The canonical SMILES for 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline is Nc1ccc(OCCS(=O)(=O)CC2CCCC2)cc1.
What is the InChIKey of 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline?
The InChIKey is BQEMTJGLVUBXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c15-13-5-7-14(8-6-13)18-9-10-19(16,17)11-12-3-1-2-4-12/h5-8,12H,1-4,9-11,15H2.
What are the key properties of 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline?
4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline has a molecular weight of 283.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline is sourced from PubChem (CID 63119751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).