3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol

C18H23BrN2O2S — CID 24749956

IUPAC3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol
SMILESCN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3
InChIKeyCLVQITJMWWKDJN-UHFFFAOYSA-N
MW411.37 g/mol
LogP4.01
Rot. Bonds8

About 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol

3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol (PubChem CID 24749956) has the molecular formula C18H23BrN2O2S and a molecular weight of 411.37 g/mol. Its IUPAC name is 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol
PubChem CID24749956
Molecular FormulaC18H23BrN2O2S
Molecular Weight411.37 g/mol
Exact Mass410.07
IUPAC Name3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol
SMILESCN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3
InChIKeyCLVQITJMWWKDJN-UHFFFAOYSA-N
XLogP4.01
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-(2-((Dimethylamino)methyl)-4-(2-fluoroethoxy)phenylthio)-benzenamine
CID 24750311
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
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 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol (CID 24749956) is 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol is CN(C)Cc1cc(OCCCO)ccc1Sc1ccc(Br)cc1N.
What is the InChIKey of 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol?
The InChIKey is CLVQITJMWWKDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2S/c1-21(2)12-13-10-15(23-9-3-8-22)5-7-17(13)24-18-6-4-14(19)11-16(18)20/h4-7,10-11,22H,3,8-9,12,20H2,1-2H3.
What are the key properties of 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol?
3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol has a molecular weight of 411.37 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-4-bromophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]propan-1-ol is sourced from PubChem (CID 24749956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).