[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine

C15H23NO3S — CID 106497510

IUPAC[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine
SMILESNCc1cccc(OCCCS(=O)CC2CCCO2)c1
InChIInChI=1S/C15H23NO3S/c16-11-13-4-1-5-14(10-13)18-8-3-9-20(17)12-15-6-2-7-19-15/h1,4-5,10,15H,2-3,6-9,11-12,16H2
InChIKeyUWLNJPWEIHLWEI-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.84
Rot. Bonds8

About [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine

[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine (PubChem CID 106497510) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine
PubChem CID106497510
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine
SMILESNCc1cccc(OCCCS(=O)CC2CCCO2)c1
InChIInChI=1S/C15H23NO3S/c16-11-13-4-1-5-14(10-13)18-8-3-9-20(17)12-15-6-2-7-19-15/h1,4-5,10,15H,2-3,6-9,11-12,16H2
InChIKeyUWLNJPWEIHLWEI-UHFFFAOYSA-N
XLogP1.84
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline
CID 106495251
[4-[3-(cyclopentylmethylsulfinyl)propoxy]phenyl]methanamine
CID 81334034
2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
CID 106495271
2-[2-[3-(bromomethyl)phenoxy]ethyl]oxolane
CID 65163188
[3-(3-cyclohexyloxypropoxy)phenyl]methanamine
CID 43253956
N-[[3-[3-(oxolan-2-yl)propoxy]phenyl]methyl]cyclopropanamine
CID 65158588
2-methyl-N-[[3-[3-(oxolan-2-yl)propoxy]phenyl]methyl]propan-2-amine
CID 65158699
[3-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43199011
[3-(3-cyclopentylsulfonylpropoxy)phenyl]methanamine
CID 64696416
[3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine
CID 64696420
2-[(3-methoxyphenyl)methyl]oxolane
CID 10607780
[4-(oxolan-2-ylmethyl)phenyl]methanamine
CID 174382096

Frequently Asked Questions

What is the IUPAC name of [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine?
The IUPAC name of [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine (CID 106497510) is [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine.
What is the SMILES notation for [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine?
The canonical SMILES for [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine is NCc1cccc(OCCCS(=O)CC2CCCO2)c1.
What is the InChIKey of [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine?
The InChIKey is UWLNJPWEIHLWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c16-11-13-4-1-5-14(10-13)18-8-3-9-20(17)12-15-6-2-7-19-15/h1,4-5,10,15H,2-3,6-9,11-12,16H2.
What are the key properties of [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine?
[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine has a molecular weight of 297.42 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine is sourced from PubChem (CID 106497510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).