N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine

C12H19NO3S — CID 43807218

IUPACN-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
SMILESCCNCCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-3-13-9-4-10-16-11-5-7-12(8-6-11)17(2,14)15/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyVJUCMKYNEBGOAB-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.47
Rot. Bonds7

About N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine

N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine (PubChem CID 43807218) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
PubChem CID43807218
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
SMILESCCNCCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-3-13-9-4-10-16-11-5-7-12(8-6-11)17(2,14)15/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyVJUCMKYNEBGOAB-UHFFFAOYSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.47
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

N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
4-[2-(ethylamino)ethoxy]-N-pentylbenzenesulfonamide
CID 106058279
N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine
CID 98015477
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
N-[2-(ethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 55100491
4-[2-(ethylamino)ethoxy]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031479
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
N-ethyl-4-(4-fluorophenoxy)butan-1-amine
CID 62453789
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol
CID 64807111

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine?
The IUPAC name of N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine (CID 43807218) is N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine.
What is the SMILES notation for N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine?
The canonical SMILES for N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine is CCNCCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine?
The InChIKey is VJUCMKYNEBGOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-13-9-4-10-16-11-5-7-12(8-6-11)17(2,14)15/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine?
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine has a molecular weight of 257.35 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine is sourced from PubChem (CID 43807218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).