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

C15H18FN3 — CID 78934917

IUPAC4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
SMILESC[C@H](N)c1ccc(N(C)Cc2cccnc2)c(F)c1
InChIInChI=1S/C15H18FN3/c1-11(17)13-5-6-15(14(16)8-13)19(2)10-12-4-3-7-18-9-12/h3-9,11H,10,17H2,1-2H3/t11-/m0/s1
InChIKeyYYCGUJJYYLSVQO-NSHDSACASA-N
MW259.33 g/mol
LogP2.88
Rot. Bonds4

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

4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline (PubChem CID 78934917) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
PubChem CID78934917
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
SMILESC[C@H](N)c1ccc(N(C)Cc2cccnc2)c(F)c1
InChIInChI=1S/C15H18FN3/c1-11(17)13-5-6-15(14(16)8-13)19(2)10-12-4-3-7-18-9-12/h3-9,11H,10,17H2,1-2H3/t11-/m0/s1
InChIKeyYYCGUJJYYLSVQO-NSHDSACASA-N
XLogP2.88
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934682
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934994
4-[(1R)-1-aminoethyl]-N-[(4-chlorophenyl)methyl]-2-fluoro-N-methylaniline
CID 63369395
4-[(1S)-1-aminoethyl]-N-[(4-chlorophenyl)methyl]-2-fluoro-N-methylaniline
CID 78934897
2-(1-aminoethyl)-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 43563493
3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 43658182
4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 63368274
4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 78934572
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-methylaniline
CID 63368247
1-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]ethanamine
CID 113389434
2-fluoro-N-methyl-4-(propylaminomethyl)-N-(pyridin-3-ylmethyl)aniline
CID 43563618
1-[2-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]ethanol
CID 43563565

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline (CID 78934917) is 4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline is C[C@H](N)c1ccc(N(C)Cc2cccnc2)c(F)c1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is YYCGUJJYYLSVQO-NSHDSACASA-N. The full InChI is InChI=1S/C15H18FN3/c1-11(17)13-5-6-15(14(16)8-13)19(2)10-12-4-3-7-18-9-12/h3-9,11H,10,17H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline?
4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 259.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 78934917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).