N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine

C12H18FNO2S — CID 106723077

IUPACN-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-2-8-17(15,16)9-7-14-10-11-3-5-12(13)6-4-11/h3-6,14H,2,7-10H2,1H3
InChIKeyWCXNAAVEBAGMMB-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.74
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine

N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine (PubChem CID 106723077) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine
PubChem CID106723077
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC NameN-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-2-8-17(15,16)9-7-14-10-11-3-5-12(13)6-4-11/h3-6,14H,2,7-10H2,1H3
InChIKeyWCXNAAVEBAGMMB-UHFFFAOYSA-N
XLogP1.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylsulfonylethyl)-2-(4-fluorophenyl)ethanamine
CID 43807567
N-[(4-fluorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207572
N-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine
CID 106723289
3-[(4-fluorophenyl)methylamino]propane-1-sulfonic acid
CID 11673206
2-ethylsulfonyl-N-[(4-phenylphenyl)methyl]ethanamine
CID 103643079
4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
CID 54936703
N-[(4-fluorophenyl)methyl]ethanamine
CID 4716481
N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294526
N-[[4-(2-propylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 106731874
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
N-[(5-bromothiophen-2-yl)methyl]-2-propylsulfonylethanamine
CID 106723329
N-[[4-[[methyl(2-methylsulfonylethyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 79859507

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine (CID 106723077) is N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine is CCCS(=O)(=O)CCNCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine?
The InChIKey is WCXNAAVEBAGMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-2-8-17(15,16)9-7-14-10-11-3-5-12(13)6-4-11/h3-6,14H,2,7-10H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine?
N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine has a molecular weight of 259.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine is sourced from PubChem (CID 106723077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).