2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline

C13H16FN3S — CID 78935356

IUPAC2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESC[C@H](N)c1cc(F)ccc1N(C)Cc1cscn1
InChIInChI=1S/C13H16FN3S/c1-9(15)12-5-10(14)3-4-13(12)17(2)6-11-7-18-8-16-11/h3-5,7-9H,6,15H2,1-2H3/t9-/m0/s1
InChIKeyNYGSZUVIDADJJA-VIFPVBQESA-N
MW265.36 g/mol
LogP2.94
Rot. Bonds4

About 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline

2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 78935356) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID78935356
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESC[C@H](N)c1cc(F)ccc1N(C)Cc1cscn1
InChIInChI=1S/C13H16FN3S/c1-9(15)12-5-10(14)3-4-13(12)17(2)6-11-7-18-8-16-11/h3-5,7-9H,6,15H2,1-2H3/t9-/m0/s1
InChIKeyNYGSZUVIDADJJA-VIFPVBQESA-N
XLogP2.94
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-fluoro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]phenyl]ethanol
CID 55013782
2-(aminomethyl)-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55012212
2-(1-aminoethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 61412975
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 29036392
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 29036390
1-(4-fluorophenyl)-1-N-methyl-1-N-(1,3-thiazol-4-ylmethyl)propane-1,2-diamine
CID 55014968
2-[(1R)-1-aminopropyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103958767
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63072263
4-[(1R)-1-aminoethyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55189964
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934994
2-(1-aminoethyl)-4-fluoro-N,N-dimethylaniline
CID 43188896
2-[(1S)-1-aminoethyl]-N-[(2-chlorophenyl)methyl]-4-fluoro-N-methylaniline
CID 78934499

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline (CID 78935356) is 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline is C[C@H](N)c1cc(F)ccc1N(C)Cc1cscn1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is NYGSZUVIDADJJA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FN3S/c1-9(15)12-5-10(14)3-4-13(12)17(2)6-11-7-18-8-16-11/h3-5,7-9H,6,15H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline?
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 265.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 78935356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).