[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine

C13H21NO2S — CID 43529834

IUPAC[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
SMILESCOCCSCCCOc1ccccc1CN
InChIInChI=1S/C13H21NO2S/c1-15-8-10-17-9-4-7-16-13-6-3-2-5-12(13)11-14/h2-3,5-6H,4,7-11,14H2,1H3
InChIKeyVHEZAXMZUSAJCH-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.29
Rot. Bonds9

About [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine

[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine (PubChem CID 43529834) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
PubChem CID43529834
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
SMILESCOCCSCCCOc1ccccc1CN
InChIInChI=1S/C13H21NO2S/c1-15-8-10-17-9-4-7-16-13-6-3-2-5-12(13)11-14/h2-3,5-6H,4,7-11,14H2,1H3
InChIKeyVHEZAXMZUSAJCH-UHFFFAOYSA-N
XLogP2.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.29
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-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 43530019
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559788
[2-[3-(3-methylbutan-2-ylsulfanyl)propoxy]phenyl]methanamine
CID 107752271
[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine
CID 60877518
[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
[2-[2-(2-methoxyethoxy)phenyl]phenyl]methanamine
CID 104660838
[2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine
CID 106495036
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
CID 61385307
2-[2-(aminomethyl)phenoxy]ethanol;hydrochloride
CID 67183570
[2-(2-propoxyphenoxy)phenyl]methanamine
CID 28601470
(2-pent-3-ynoxyphenyl)methanamine
CID 104804318

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine?
The IUPAC name of [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine (CID 43529834) is [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine.
What is the SMILES notation for [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine?
The canonical SMILES for [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine is COCCSCCCOc1ccccc1CN.
What is the InChIKey of [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine?
The InChIKey is VHEZAXMZUSAJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-15-8-10-17-9-4-7-16-13-6-3-2-5-12(13)11-14/h2-3,5-6H,4,7-11,14H2,1H3.
What are the key properties of [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine?
[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine has a molecular weight of 255.38 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine is sourced from PubChem (CID 43529834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).