[4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine

C16H25NO2S — CID 81334034

IUPAC[4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCS(=O)CC2CCCC2)cc1
InChIInChI=1S/C16H25NO2S/c17-12-14-6-8-16(9-7-14)19-10-3-11-20(18)13-15-4-1-2-5-15/h6-9,15H,1-5,10-13,17H2
InChIKeyOYJXMVAJJLGJIL-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.85
Rot. Bonds8

About [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine

[4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine (PubChem CID 81334034) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine
PubChem CID81334034
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name[4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCS(=O)CC2CCCC2)cc1
InChIInChI=1S/C16H25NO2S/c17-12-14-6-8-16(9-7-14)19-10-3-11-20(18)13-15-4-1-2-5-15/h6-9,15H,1-5,10-13,17H2
InChIKeyOYJXMVAJJLGJIL-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.85
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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Related Compounds

[4-(2-cyclohexylsulfinylethoxy)phenyl]methanamine
CID 81328051
[4-[3-(2-cyclobutylethoxy)propoxy]phenyl]methanamine
CID 106200284
[4-(2-cyclohexyloxyethoxy)phenyl]methanamine
CID 43253949
[4-(2-cycloheptyloxyethoxy)phenyl]methanamine
CID 61069915
[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine
CID 106497510
2-(cyclohexylmethylsulfinyl)ethanamine
CID 58684182
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methylcyclopentanamine
CID 43266852
2-[4-(aminomethyl)phenoxy]-N-(cyclopentylmethyl)acetamide
CID 43370712
[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
CID 81333382
[4-[2-(2,4-difluorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81328224
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
1-[4-(aminomethyl)phenyl]-N-(cyclohexylmethyl)methanesulfonamide
CID 43371562

Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine?
The IUPAC name of [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine (CID 81334034) is [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine is NCc1ccc(OCCCS(=O)CC2CCCC2)cc1.
What is the InChIKey of [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine?
The InChIKey is OYJXMVAJJLGJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c17-12-14-6-8-16(9-7-14)19-10-3-11-20(18)13-15-4-1-2-5-15/h6-9,15H,1-5,10-13,17H2.
What are the key properties of [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine?
[4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine has a molecular weight of 295.45 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine is sourced from PubChem (CID 81334034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).