3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine

C14H19NO3S — CID 106728270

IUPAC3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
SMILESCCCS(=O)(=O)CCOc1cccc(C#CCN)c1
InChIInChI=1S/C14H19NO3S/c1-2-10-19(16,17)11-9-18-14-7-3-5-13(12-14)6-4-8-15/h3,5,7,12H,2,8-11,15H2,1H3
InChIKeyNCVFBIRFHPPUJS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.20
Rot. Bonds6

About 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine

3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 106728270) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
PubChem CID106728270
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
SMILESCCCS(=O)(=O)CCOc1cccc(C#CCN)c1
InChIInChI=1S/C14H19NO3S/c1-2-10-19(16,17)11-9-18-14-7-3-5-13(12-14)6-4-8-15/h3,5,7,12H,2,8-11,15H2,1H3
InChIKeyNCVFBIRFHPPUJS-UHFFFAOYSA-N
XLogP1.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
CID 107754426
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-[2-[2-ethoxyethyl(ethyl)amino]ethoxy]phenyl]prop-2-yn-1-amine
CID 63690863
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768
N-[2-[3-(3-aminoprop-1-ynyl)phenoxy]ethyl]-N-ethyl-2-methylbutan-1-amine
CID 79481759
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
3-[3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 61490516
ethyl 4-(3-propoxyphenyl)but-3-ynoate
CID 170471569

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine (CID 106728270) is 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine is CCCS(=O)(=O)CCOc1cccc(C#CCN)c1.
What is the InChIKey of 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is NCVFBIRFHPPUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-10-19(16,17)11-9-18-14-7-3-5-13(12-14)6-4-8-15/h3,5,7,12H,2,8-11,15H2,1H3.
What are the key properties of 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine?
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 281.38 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 106728270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).