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

C15H23NO2S — CID 106495036

IUPAC[2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCCSCC1CCCO1
InChIInChI=1S/C15H23NO2S/c16-11-13-5-1-2-7-15(13)18-9-4-10-19-12-14-6-3-8-17-14/h1-2,5,7,14H,3-4,6,8-12,16H2
InChIKeyMVAMUACEOLRWAF-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.83
Rot. Bonds8

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

[2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine (PubChem CID 106495036) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is [2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine
PubChem CID106495036
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name[2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCCSCC1CCCO1
InChIInChI=1S/C15H23NO2S/c16-11-13-5-1-2-7-15(13)18-9-4-10-19-12-14-6-3-8-17-14/h1-2,5,7,14H,3-4,6,8-12,16H2
InChIKeyMVAMUACEOLRWAF-UHFFFAOYSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.83
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

[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine
CID 106495037
2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid
CID 106496404
[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 43530019
[5-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 107694623
[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
CID 43529834
5-(oxolan-2-ylmethylsulfanyl)pentan-1-amine
CID 106495008
[3-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 65158689
N-[(2-butoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46736211
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
2-[2-(4-propoxyphenoxy)ethylsulfanylmethyl]oxolane
CID 112815270
N-methyl-1-[2-[2-(oxolan-2-ylmethoxy)ethoxy]phenyl]methanamine
CID 55077796
2-methyl-N-[[2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]propan-1-amine
CID 65158500

Frequently Asked Questions

What is the IUPAC name of [2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine?
The IUPAC name of [2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine (CID 106495036) is [2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine.
What is the SMILES notation for [2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine?
The canonical SMILES for [2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine is NCc1ccccc1OCCCSCC1CCCO1.
What is the InChIKey of [2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine?
The InChIKey is MVAMUACEOLRWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c16-11-13-5-1-2-7-15(13)18-9-4-10-19-12-14-6-3-8-17-14/h1-2,5,7,14H,3-4,6,8-12,16H2.
What are the key properties of [2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine?
[2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine has a molecular weight of 281.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine is sourced from PubChem (CID 106495036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).