3-(cyclopentylsulfinylmethyl)-4-methoxyaniline

C13H19NO2S — CID 55179443

IUPAC3-(cyclopentylsulfinylmethyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)C1CCCC1
InChIInChI=1S/C13H19NO2S/c1-16-13-7-6-11(14)8-10(13)9-17(15)12-4-2-3-5-12/h6-8,12H,2-5,9,14H2,1H3
InChIKeyLPHBQOXUHGZXIQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.47
Rot. Bonds4

About 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline

3-(cyclopentylsulfinylmethyl)-4-methoxyaniline (PubChem CID 55179443) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(cyclopentylsulfinylmethyl)-4-methoxyaniline
PubChem CID55179443
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(cyclopentylsulfinylmethyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)C1CCCC1
InChIInChI=1S/C13H19NO2S/c1-16-13-7-6-11(14)8-10(13)9-17(15)12-4-2-3-5-12/h6-8,12H,2-5,9,14H2,1H3
InChIKeyLPHBQOXUHGZXIQ-UHFFFAOYSA-N
XLogP2.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
CID 64654833
1-[4-methoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
CID 64657070
4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302400
2-(cyclopentylsulfinylmethyl)-4-fluoroaniline
CID 63115418
3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
CID 114790907
1-[(5-amino-2-methoxyphenyl)methyl]-3-cyclohexylurea
CID 61013606
2-methoxy-5-(oxan-4-ylsulfinylmethyl)aniline
CID 62989607
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxyaniline
CID 62861974
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline
CID 43620120
3-[[cyclopropyl(ethyl)amino]methyl]-4-methoxyaniline
CID 43263758
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
CID 115477239
1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
CID 43447450

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline?
The IUPAC name of 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline (CID 55179443) is 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline.
What is the SMILES notation for 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline?
The canonical SMILES for 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline is COc1ccc(N)cc1CS(=O)C1CCCC1.
What is the InChIKey of 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline?
The InChIKey is LPHBQOXUHGZXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-16-13-7-6-11(14)8-10(13)9-17(15)12-4-2-3-5-12/h6-8,12H,2-5,9,14H2,1H3.
What are the key properties of 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline?
3-(cyclopentylsulfinylmethyl)-4-methoxyaniline has a molecular weight of 253.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylsulfinylmethyl)-4-methoxyaniline is sourced from PubChem (CID 55179443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).