2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline

C17H21FN2S — CID 11483535

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc(CCF)cc1N
InChIInChI=1S/C17H21FN2S/c1-20(2)12-14-5-3-4-6-16(14)21-17-8-7-13(9-10-18)11-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3
InChIKeyLOONKLFFRKQSJD-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.99
Rot. Bonds6

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline (PubChem CID 11483535) has the molecular formula C17H21FN2S and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline
PubChem CID11483535
Molecular FormulaC17H21FN2S
Molecular Weight304.43 g/mol
Exact Mass304.14
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc(CCF)cc1N
InChIInChI=1S/C17H21FN2S/c1-20(2)12-14-5-3-4-6-16(14)21-17-8-7-13(9-10-18)11-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3
InChIKeyLOONKLFFRKQSJD-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid
CID 146079399
5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
CID 11266076
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
CID 11859067
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline
CID 23572143
5-ethyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
CID 11346324
5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile
CID 58632315
4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol
CID 171976740
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
5-(aminomethyl)-2-[(dimethylamino)methyl]aniline
CID 82503671
1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine;potassiopotassium
CID 159573255
1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline (CID 11483535) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline is CN(C)Cc1ccccc1Sc1ccc(CCF)cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline?
The InChIKey is LOONKLFFRKQSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2S/c1-20(2)12-14-5-3-4-6-16(14)21-17-8-7-13(9-10-18)11-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline has a molecular weight of 304.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline is sourced from PubChem (CID 11483535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).