2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline

C18H23FN2OS — CID 24748888

IUPAC2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline
SMILESCN(C)Cc1cc(OCCC[18F])ccc1Sc1ccccc1N
InChIInChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3/i19-1
InChIKeyQEMMIBZQGYYMNU-AWDFDDCISA-N
MW333.46 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline

2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline (PubChem CID 24748888) has the molecular formula C18H23FN2OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline
PubChem CID24748888
Molecular FormulaC18H23FN2OS
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline
SMILESCN(C)Cc1cc(OCCC[18F])ccc1Sc1ccccc1N
InChIInChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3/i19-1
InChIKeyQEMMIBZQGYYMNU-AWDFDDCISA-N
XLogP4.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline (CID 24748888) is 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline is CN(C)Cc1cc(OCCC[18F])ccc1Sc1ccccc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline?
The InChIKey is QEMMIBZQGYYMNU-AWDFDDCISA-N. The full InChI is InChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3/i19-1.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline?
2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline has a molecular weight of 333.46 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl(18F)aniline is sourced from PubChem (CID 24748888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).