3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline

C14H21NOS — CID 80736591

IUPAC3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(SCC2CCCC2)c1
InChIInChI=1S/C14H21NOS/c1-2-16-13-7-12(15)8-14(9-13)17-10-11-5-3-4-6-11/h7-9,11H,2-6,10,15H2,1H3
InChIKeyMQIUBNYYCNKUHO-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.95
Rot. Bonds5

About 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline

3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline (PubChem CID 80736591) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline
PubChem CID80736591
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(SCC2CCCC2)c1
InChIInChI=1S/C14H21NOS/c1-2-16-13-7-12(15)8-14(9-13)17-10-11-5-3-4-6-11/h7-9,11H,2-6,10,15H2,1H3
InChIKeyMQIUBNYYCNKUHO-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline with MolForge

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

Launch Full Analysis

Related Compounds

3-(cyclohexylmethoxy)-5-ethoxyaniline
CID 80748419
3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
CID 80723108
3,5-diethoxyaniline
CID 22605063
3-amino-N-(cyclopentylmethyl)-5-ethoxybenzamide
CID 81090073
3-(cyclopentylmethoxy)-5-propoxyaniline
CID 80749152
3-ethoxy-5-phenylsulfanylaniline
CID 80737383
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline
CID 80730850
3-N-(cyclobutylmethyl)-5-ethoxy-3-N-ethylbenzene-1,3-diamine
CID 107397110
4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine
CID 20532843
3-(cyclohexylmethoxy)-5-methylaniline
CID 112648470
3-N-cyclohexyl-5-ethoxy-3-N-ethylbenzene-1,3-diamine
CID 80725295
3-[1-(cyclopentylmethyl)tetrazol-5-yl]-5-ethoxyaniline
CID 81095167

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline (CID 80736591) is 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline is CCOc1cc(N)cc(SCC2CCCC2)c1.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline?
The InChIKey is MQIUBNYYCNKUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-2-16-13-7-12(15)8-14(9-13)17-10-11-5-3-4-6-11/h7-9,11H,2-6,10,15H2,1H3.
What are the key properties of 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline?
3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline has a molecular weight of 251.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-5-ethoxyaniline is sourced from PubChem (CID 80736591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).