5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline

C17H20ClFN2OS — CID 24750312

IUPAC5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N
InChIInChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
InChIKeyVGVAYDIHTPWEKS-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.48
Rot. Bonds7

About 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline

5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline (PubChem CID 24750312) has the molecular formula C17H20ClFN2OS and a molecular weight of 354.88 g/mol. Its IUPAC name is 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline.

Molecular Properties

Compound Name5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline
PubChem CID24750312
Molecular FormulaC17H20ClFN2OS
Molecular Weight354.88 g/mol
Exact Mass354.10
IUPAC Name5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N
InChIInChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3
InChIKeyVGVAYDIHTPWEKS-UHFFFAOYSA-N
XLogP4.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.48
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
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-benzenamine
CID 24750311
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
2-(4-(2-Aminophenylthio)-3-((dimethylamino)methyl)phenoxy)-ethanol
CID 24748794
2-(2-((Dimethylamino)methyl)-4-(methoxy)phenylthio)benzenamine
CID 24749953
2-(4-(2-Amino-4-fluoro-phenylthio)-3-((dimethylamino)methyl)phenoxy)ethanol
CID 24749955
4-(benzyloxy)-N-(3-(5-chloro-2-(phenylthio)phenylamino)propyl)-N,N-dimethylbenzenaminium
CID 44405652
2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
CID 24748883
5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
CID 24748884

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
The IUPAC name of 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline (CID 24750312) is 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline.
What is the SMILES notation for 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
The canonical SMILES for 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline is CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
The InChIKey is VGVAYDIHTPWEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3.
What are the key properties of 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline has a molecular weight of 354.88 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline is sourced from PubChem (CID 24750312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).