(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine

C12H19NO3S — CID 55190084

IUPAC(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(OCCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-10(13)11-4-6-12(7-5-11)16-8-3-9-17(2,14)15/h4-7,10H,3,8-9,13H2,1-2H3/t10-/m0/s1
InChIKeyXQSWUHHIHUFZTB-JTQLQIEISA-N
MW257.36 g/mol
LogP1.52
Rot. Bonds6

About (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine

(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine (PubChem CID 55190084) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
PubChem CID55190084
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(OCCCS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-10(13)11-4-6-12(7-5-11)16-8-3-9-17(2,14)15/h4-7,10H,3,8-9,13H2,1-2H3/t10-/m0/s1
InChIKeyXQSWUHHIHUFZTB-JTQLQIEISA-N
XLogP1.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.52
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

1-(2-methylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64763839
(1R)-1-[4-(2-methylsulfonylethoxy)phenyl]ethanol
CID 63364098
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117
(1R)-1-[4-(3-fluoropropoxy)phenyl]ethanamine
CID 78960972
2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 63190771
(1S)-1-[4-(2-fluoroethoxy)phenyl]ethanamine
CID 80699771
(1R)-1-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 79009249
1-[4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 43189064
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 61491408
(1R)-1-[4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103402999
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
6-methylsulfonyl-1-phenoxyhexan-3-amine
CID 63192307

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine (CID 55190084) is (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine is C[C@H](N)c1ccc(OCCCS(C)(=O)=O)cc1.
What is the InChIKey of (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine?
The InChIKey is XQSWUHHIHUFZTB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10(13)11-4-6-12(7-5-11)16-8-3-9-17(2,14)15/h4-7,10H,3,8-9,13H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine?
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine has a molecular weight of 257.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 55190084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).