N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

C13H20FNO3S — CID 103816354

IUPACN-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCOc1ccc(CNCC(C)(C)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H20FNO3S/c1-13(2,19(4,16)17)9-15-8-10-5-6-11(18-3)7-12(10)14/h5-7,15H,8-9H2,1-4H3
InChIKeyPNJHWKIXRYOSIP-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.75
Rot. Bonds6

About N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 103816354) has the molecular formula C13H20FNO3S and a molecular weight of 289.37 g/mol. Its IUPAC name is N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID103816354
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC NameN-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCOc1ccc(CNCC(C)(C)S(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H20FNO3S/c1-13(2,19(4,16)17)9-15-8-10-5-6-11(18-3)7-12(10)14/h5-7,15H,8-9H2,1-4H3
InChIKeyPNJHWKIXRYOSIP-UHFFFAOYSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluoro-4-methoxyphenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 102876575
3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide
CID 79552109
1-[(2-fluoro-4-methoxyphenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106254304
5-[(2-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106147039
N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 68574125
2-[(2-fluoro-4-methoxyphenyl)methylamino]ethylurea
CID 102876604
N-[(3-ethylthiophen-2-yl)methyl]-1-(2-fluoro-4-methoxyphenyl)methanamine
CID 102876507
5-chloro-2-fluoro-N-[(2-fluoro-4-methoxyphenyl)methyl]aniline
CID 102876267
2-butoxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876306
N-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyloctan-1-amine
CID 107814945
2,2-dicyclopropyl-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876471
1-(4-ethylcyclohexyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
CID 102876292

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 103816354) is N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is COc1ccc(CNCC(C)(C)S(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is PNJHWKIXRYOSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-13(2,19(4,16)17)9-15-8-10-5-6-11(18-3)7-12(10)14/h5-7,15H,8-9H2,1-4H3.
What are the key properties of N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 289.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 103816354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).