N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine

C15H24FNO3S — CID 107696827

IUPACN-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C15H24FNO3S/c1-12(2)10-17-11-13-9-14(16)5-6-15(13)20-7-4-8-21(3,18)19/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3
InChIKeyVWGOWCBYKKNOEW-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.38
Rot. Bonds9

About N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 107696827) has the molecular formula C15H24FNO3S and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID107696827
Molecular FormulaC15H24FNO3S
Molecular Weight317.43 g/mol
Exact Mass317.15
IUPAC NameN-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C15H24FNO3S/c1-12(2)10-17-11-13-9-14(16)5-6-15(13)20-7-4-8-21(3,18)19/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3
InChIKeyVWGOWCBYKKNOEW-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.38
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-[[5-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056495
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
2-methyl-N-[[5-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 63327030
N-[(5-fluoro-2-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107696863
N-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 107696753
2-methyl-N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 63063942
N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696997
N-[[5-fluoro-2-(2-propoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107696798
N-[[2-[2-(diethylamino)ethoxy]-5-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107696867
N-[[2-(3-fluoropropoxy)-5-methylphenyl]methyl]-2-methylpropan-1-amine
CID 81106035
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056496
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 78925927

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 107696827) is N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(F)ccc1OCCCS(C)(=O)=O.
What is the InChIKey of N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is VWGOWCBYKKNOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO3S/c1-12(2)10-17-11-13-9-14(16)5-6-15(13)20-7-4-8-21(3,18)19/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 317.43 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107696827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).