3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine

C14H19NO3S — CID 65095768

IUPAC3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCCS(=O)(=O)CCCOc1ccc(C#CCN)cc1
InChIInChI=1S/C14H19NO3S/c1-2-19(16,17)12-4-11-18-14-8-6-13(7-9-14)5-3-10-15/h6-9H,2,4,10-12,15H2,1H3
InChIKeyXDKLDQMSXNGEEF-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.20
Rot. Bonds6

About 3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine

3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine (PubChem CID 65095768) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
PubChem CID65095768
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCCS(=O)(=O)CCCOc1ccc(C#CCN)cc1
InChIInChI=1S/C14H19NO3S/c1-2-19(16,17)12-4-11-18-14-8-6-13(7-9-14)5-3-10-15/h6-9H,2,4,10-12,15H2,1H3
InChIKeyXDKLDQMSXNGEEF-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75480678
3-[4-(4-methylpentoxy)phenyl]prop-2-yn-1-amine
CID 83162144
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270
3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66227177
1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
CID 65098386
3-[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 82955918
1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
CID 79389368
2-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethylsulfanyl]ethanol
CID 54970369
5-(3-ethylsulfonylpropoxy)-2-methylaniline
CID 114252472
3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 106203786

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine (CID 65095768) is 3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine is CCS(=O)(=O)CCCOc1ccc(C#CCN)cc1.
What is the InChIKey of 3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is XDKLDQMSXNGEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-19(16,17)12-4-11-18-14-8-6-13(7-9-14)5-3-10-15/h6-9H,2,4,10-12,15H2,1H3.
What are the key properties of 3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
3-[4-(3-ethylsulfonylpropoxy)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-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 65095768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).