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

C17H21FN2OS — CID 24748883

IUPAC2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
SMILESCN(C)Cc1cc(OCC[18F])ccc1Sc1ccccc1N
InChIInChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3/i18-1
InChIKeyPWAQSKSFOYUNMV-SQZVAGKESA-N
MW319.44 g/mol
LogP3.83
Rot. Bonds7

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

2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline (PubChem CID 24748883) has the molecular formula C17H21FN2OS and a molecular weight of 319.44 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
PubChem CID24748883
Molecular FormulaC17H21FN2OS
Molecular Weight319.44 g/mol
Exact Mass319.14
IUPAC Name2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
SMILESCN(C)Cc1cc(OCC[18F])ccc1Sc1ccccc1N
InChIInChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3/i18-1
InChIKeyPWAQSKSFOYUNMV-SQZVAGKESA-N
XLogP3.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.83
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
N-(3-((dimethylamino)methyl)-4-(3-methyl-4-(methylthio)phenoxy)phenyl)methanesulfonamide
CID 23001840
3-(4-(2-Aminophenylthio)-3-((dimethylamino)methyl)phenoxy)-1-propanol
CID 24748795
2-(2-((Dimethylamino)methyl)-4-(3-fluoropropoxy)phenylthio)-benzenamine
CID 24750421
4-(2-Aminophenylthio)-3-((dimethylamino)methyl)phenol
CID 24750423
2-(2'-((Dimethylamino)methyl)-4'-(3-[18F]fluoropropoxy)-phenylthio)benzenamine
CID 24748888

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline (CID 24748883) is 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline is CN(C)Cc1cc(OCC[18F])ccc1Sc1ccccc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline?
The InChIKey is PWAQSKSFOYUNMV-SQZVAGKESA-N. The full InChI is InChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3/i18-1.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline?
2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline has a molecular weight of 319.44 g/mol, XLogP of 3.83, 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(18F)aniline is sourced from PubChem (CID 24748883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).