4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline

C15H23NOS — CID 63119424

IUPAC4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline
SMILESNc1ccc(OCCCSCC2CCCC2)cc1
InChIInChI=1S/C15H23NOS/c16-14-6-8-15(9-7-14)17-10-3-11-18-12-13-4-1-2-5-13/h6-9,13H,1-5,10-12,16H2
InChIKeyACDRUVKTDLITBU-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.96
Rot. Bonds7

About 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline

4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline (PubChem CID 63119424) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline
PubChem CID63119424
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline
SMILESNc1ccc(OCCCSCC2CCCC2)cc1
InChIInChI=1S/C15H23NOS/c16-14-6-8-15(9-7-14)17-10-3-11-18-12-13-4-1-2-5-13/h6-9,13H,1-5,10-12,16H2
InChIKeyACDRUVKTDLITBU-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(cyclopentylmethylsulfanyl)ethoxy]benzohydrazide
CID 63589751
4-(3-prop-2-ynylsulfanylpropoxy)aniline
CID 82182957
4-[3-[cyclohexylmethyl(methyl)amino]propoxy]aniline
CID 61444128
4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline
CID 63119751
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline
CID 79326828
cyclopentylmethyl 3-(4-aminophenoxy)propanoate
CID 61343403
2-[3-(cyclopentylmethylsulfanyl)propoxy]benzoic acid
CID 63119953
2-cyclobutylethyl 3-(4-aminophenoxy)propanoate
CID 106203637
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
N-[2-(4-aminophenoxy)ethyl]-2-cycloheptylacetamide
CID 114457049
N-[2-(4-aminophenoxy)ethyl]-N-methylcyclooctanamine
CID 89350544

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline?
The IUPAC name of 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline (CID 63119424) is 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline.
What is the SMILES notation for 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline?
The canonical SMILES for 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline is Nc1ccc(OCCCSCC2CCCC2)cc1.
What is the InChIKey of 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline?
The InChIKey is ACDRUVKTDLITBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c16-14-6-8-15(9-7-14)17-10-3-11-18-12-13-4-1-2-5-13/h6-9,13H,1-5,10-12,16H2.
What are the key properties of 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline?
4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline has a molecular weight of 265.42 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline is sourced from PubChem (CID 63119424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).