1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one

C14H21NO3S — CID 106736494

IUPAC1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)CCC(=O)c1ccccc1CCN
InChIInChI=1S/C14H21NO3S/c1-2-10-19(17,18)11-8-14(16)13-6-4-3-5-12(13)7-9-15/h3-6H,2,7-11,15H2,1H3
InChIKeyJLJYPBQWBFTYPU-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.59
Rot. Bonds8

About 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one

1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one (PubChem CID 106736494) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one
PubChem CID106736494
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)CCC(=O)c1ccccc1CCN
InChIInChI=1S/C14H21NO3S/c1-2-10-19(17,18)11-8-14(16)13-6-4-3-5-12(13)7-9-15/h3-6H,2,7-11,15H2,1H3
InChIKeyJLJYPBQWBFTYPU-UHFFFAOYSA-N
XLogP1.59
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-aminoethyl)phenyl]butan-1-one
CID 116577371
2-(2-aminoethyl)-N-propylsulfonylbenzamide
CID 103307395
1-[2-(2-aminoethyl)phenyl]-4-methylpentan-1-one
CID 116577339
1-[2-(2-aminoethyl)phenyl]-2-methoxyethanone
CID 116577397
1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
CID 114974508
1-[2-(2-aminoethyl)phenyl]-3-(4-methoxyphenyl)propan-1-one
CID 116577352
4-ethylsulfonyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613249
1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346
1-[2-(2-aminoethyl)phenyl]-3-cyclopentylpropan-1-one
CID 114193576
1-(2-octadecylphenyl)butan-1-one
CID 174561443
1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one
CID 107010889
1-[2-(2-aminoethyl)phenyl]-2-(2,6-dichlorophenyl)ethanone
CID 116577372

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one (CID 106736494) is 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one is CCCS(=O)(=O)CCC(=O)c1ccccc1CCN.
What is the InChIKey of 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one?
The InChIKey is JLJYPBQWBFTYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-10-19(17,18)11-8-14(16)13-6-4-3-5-12(13)7-9-15/h3-6H,2,7-11,15H2,1H3.
What are the key properties of 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one?
1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one has a molecular weight of 283.39 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)phenyl]-3-propylsulfonylpropan-1-one is sourced from PubChem (CID 106736494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).