[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine

C14H21NO2S — CID 106495037

IUPAC[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCSCC1CCCO1
InChIInChI=1S/C14H21NO2S/c15-10-12-4-1-2-6-14(12)17-8-9-18-11-13-5-3-7-16-13/h1-2,4,6,13H,3,5,7-11,15H2
InChIKeyPCYFBEVYYHTMFY-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.44
Rot. Bonds7

About [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine

[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine (PubChem CID 106495037) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine
PubChem CID106495037
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCSCC1CCCO1
InChIInChI=1S/C14H21NO2S/c15-10-12-4-1-2-6-14(12)17-8-9-18-11-13-5-3-7-16-13/h1-2,4,6,13H,3,5,7-11,15H2
InChIKeyPCYFBEVYYHTMFY-UHFFFAOYSA-N
XLogP2.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine?
The IUPAC name of [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine (CID 106495037) is [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine.
What is the SMILES notation for [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine?
The canonical SMILES for [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine is NCc1ccccc1OCCSCC1CCCO1.
What is the InChIKey of [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine?
The InChIKey is PCYFBEVYYHTMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c15-10-12-4-1-2-6-14(12)17-8-9-18-11-13-5-3-7-16-13/h1-2,4,6,13H,3,5,7-11,15H2.
What are the key properties of [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine?
[2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine has a molecular weight of 267.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(oxolan-2-ylmethylsulfanyl)ethoxy]phenyl]methanamine is sourced from PubChem (CID 106495037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).