5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline

C18H22BrFN2OS — CID 24750422

IUPAC5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C18H22BrFN2OS/c1-22(2)12-13-10-15(23-9-3-8-20)5-7-17(13)24-18-6-4-14(19)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
InChIKeyQLIVPGJLVJVMJT-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.98
Rot. Bonds8

About 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline

5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline (PubChem CID 24750422) has the molecular formula C18H22BrFN2OS and a molecular weight of 413.36 g/mol. Its IUPAC name is 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline
PubChem CID24750422
Molecular FormulaC18H22BrFN2OS
Molecular Weight413.36 g/mol
Exact Mass412.06
IUPAC Name5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C18H22BrFN2OS/c1-22(2)12-13-10-15(23-9-3-8-20)5-7-17(13)24-18-6-4-14(19)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
InChIKeyQLIVPGJLVJVMJT-UHFFFAOYSA-N
XLogP4.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.98
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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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-Bromo-2-(2-((dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)benzenamine
CID 24750313
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
2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
CID 24748883

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline?
The IUPAC name of 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline (CID 24750422) is 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline.
What is the SMILES notation for 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline?
The canonical SMILES for 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline is CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline?
The InChIKey is QLIVPGJLVJVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2OS/c1-22(2)12-13-10-15(23-9-3-8-20)5-7-17(13)24-18-6-4-14(19)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3.
What are the key properties of 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline?
5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline has a molecular weight of 413.36 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanylaniline is sourced from PubChem (CID 24750422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).