2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline

C17H20F2N2OS — CID 24750084

IUPAC2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
SMILESCN(C)Cc1cc(OCC[18F])ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C17H20F2N2OS/c1-21(2)11-12-9-14(22-8-7-18)4-6-16(12)23-17-5-3-13(19)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3/i18-1
InChIKeyXFIVQANHMYEPDG-SQZVAGKESA-N
MW337.43 g/mol
LogP3.97
Rot. Bonds7

About 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline

2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline (PubChem CID 24750084) has the molecular formula C17H20F2N2OS and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
PubChem CID24750084
Molecular FormulaC17H20F2N2OS
Molecular Weight337.43 g/mol
Exact Mass337.13
IUPAC Name2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
SMILESCN(C)Cc1cc(OCC[18F])ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C17H20F2N2OS/c1-21(2)11-12-9-14(22-8-7-18)4-6-16(12)23-17-5-3-13(19)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3/i18-1
InChIKeyXFIVQANHMYEPDG-SQZVAGKESA-N
XLogP3.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-5-fluorobenzenamine
CID 24749952
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-5-fluoro-benzenamine
CID 24749837
3-(4-(2-Amino-4-bromophenylthio)-3-((dimethylamino)methyl)phenoxy)propan-1-ol
CID 24749956
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-benzenamine
CID 24750311
5-Chloro-2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)benzenamine
CID 24750312
5-Bromo-2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)benzenamine
CID 24750313
5-Bromo-2-(2-((dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)benzenamine
CID 24750422
3-(4-(2-Aminophenylthio)-3-((dimethylamino)methyl)phenoxy)-1-propanol
CID 24748795
2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-benzenamine
CID 24750421
2-(2'-((Dimethylamino)methyl)-4'-(3-[18F]fluoropropoxy)-phenylthio)benzenamine
CID 24748888
N,N-dimethyl-2-(2-amino-4-methoxyphenylthio)benzylamine
CID 10085525
2-(4-(2-Aminophenylthio)-3-((dimethylamino)methyl)phenoxy)-ethanol
CID 24748794

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline (CID 24750084) is 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline is CN(C)Cc1cc(OCC[18F])ccc1Sc1ccc(F)cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline?
The InChIKey is XFIVQANHMYEPDG-SQZVAGKESA-N. The full InChI is InChI=1S/C17H20F2N2OS/c1-21(2)11-12-9-14(22-8-7-18)4-6-16(12)23-17-5-3-13(19)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3/i18-1.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline?
2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline has a molecular weight of 337.43 g/mol, XLogP of 3.97, 7 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-(2-(18F)fluoroethoxy)phenyl]sulfanyl-5-fluoro(18F)aniline is sourced from PubChem (CID 24750084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).