2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine

C15H24FNO2S — CID 62514871

IUPAC2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNCC(CCS(C)(=O)=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H24FNO2S/c1-3-9-17-12-14(8-10-20(2,18)19)11-13-4-6-15(16)7-5-13/h4-7,14,17H,3,8-12H2,1-2H3
InChIKeyRXLDGMDFQADYOE-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.42
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine

2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 62514871) has the molecular formula C15H24FNO2S and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID62514871
Molecular FormulaC15H24FNO2S
Molecular Weight301.43 g/mol
Exact Mass301.15
IUPAC Name2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNCC(CCS(C)(=O)=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H24FNO2S/c1-3-9-17-12-14(8-10-20(2,18)19)11-13-4-6-15(16)7-5-13/h4-7,14,17H,3,8-12H2,1-2H3
InChIKeyRXLDGMDFQADYOE-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.42
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-((bis(4-fluorophenyl)methyl)sulfinyl)ethyl)-3-phenylpropan-1-amine
CID 76321904
(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053479
N-(2-(benzhydrylsulfinyl)ethyl)butan-1-amine
CID 76325539
3-(Phenethylamino)tetrahydrothiophene 1,1-dioxide
CID 415163
3-(3-(Methylsulfonyl)phenyl)piperidine
CID 10890006
N-octyl-2-(2-phenylethylamino)ethanesulfonamide
CID 45479968
Diethyl-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]azanium
CID 78225508
(R)-N-(2-phenylpropyl)propane-2-sulfonamide
CID 21893415
(S)-N-(2((3-fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053478
Ethanethiol, 2-(5-phenylpentyl)amino-, hydrogen sulfate (ester)
CID 91418
Ethanethiol, 2-(2-phenylbutyl)amino-, hydrogen sulfate (ester)
CID 119772
Ethanethiol, 2-(6-phenylhexyl)amino-, hydrogen sulfate (ester)
CID 119773

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine (CID 62514871) is 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine is CCCNCC(CCS(C)(=O)=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is RXLDGMDFQADYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO2S/c1-3-9-17-12-14(8-10-20(2,18)19)11-13-4-6-15(16)7-5-13/h4-7,14,17H,3,8-12H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine?
2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 301.43 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 62514871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).