N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine

C14H22FNO3S — CID 115953412

IUPACN-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OCCCS(C)(=O)=O
InChIInChI=1S/C14H22FNO3S/c1-3-8-16-11-12-6-4-7-13(15)14(12)19-9-5-10-20(2,17)18/h4,6-7,16H,3,5,8-11H2,1-2H3
InChIKeyYSEXVNNOUDIPEI-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.14
Rot. Bonds9

About N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine

N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine (PubChem CID 115953412) has the molecular formula C14H22FNO3S and a molecular weight of 303.40 g/mol. Its IUPAC name is N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
PubChem CID115953412
Molecular FormulaC14H22FNO3S
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC NameN-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(F)c1OCCCS(C)(=O)=O
InChIInChI=1S/C14H22FNO3S/c1-3-8-16-11-12-6-4-7-13(15)14(12)19-9-5-10-20(2,17)18/h4,6-7,16H,3,5,8-11H2,1-2H3
InChIKeyYSEXVNNOUDIPEI-UHFFFAOYSA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.14
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-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722
N-[[3-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115955370
N-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115953414
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 63190777
5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115953409
N-[(2-but-3-enoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609732
N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609711
N-[(3-fluoro-2-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 112610863
2-(2,6-difluorophenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 81270109
N-[[2-[(E)-3-chloroprop-2-enoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 112609714
N-carbamoyl-2-[2-fluoro-6-(propylaminomethyl)phenoxy]acetamide
CID 115953491
N-[[3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 112609648

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine (CID 115953412) is N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(F)c1OCCCS(C)(=O)=O.
What is the InChIKey of N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is YSEXVNNOUDIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3S/c1-3-8-16-11-12-6-4-7-13(15)14(12)19-9-5-10-20(2,17)18/h4,6-7,16H,3,5,8-11H2,1-2H3.
What are the key properties of N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine?
N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 303.40 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115953412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).