2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline

C17H21FN2 — CID 29036392

IUPAC2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
SMILESCc1ccc(CN(C)c2ccc(F)cc2[C@H](C)N)cc1
InChIInChI=1S/C17H21FN2/c1-12-4-6-14(7-5-12)11-20(3)17-9-8-15(18)10-16(17)13(2)19/h4-10,13H,11,19H2,1-3H3/t13-/m0/s1
InChIKeyWUTYUEJMQFEFGQ-ZDUSSCGKSA-N
MW272.37 g/mol
LogP3.79
Rot. Bonds4

About 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline

2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline (PubChem CID 29036392) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
PubChem CID29036392
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
SMILESCc1ccc(CN(C)c2ccc(F)cc2[C@H](C)N)cc1
InChIInChI=1S/C17H21FN2/c1-12-4-6-14(7-5-12)11-20(3)17-9-8-15(18)10-16(17)13(2)19/h4-10,13H,11,19H2,1-3H3/t13-/m0/s1
InChIKeyWUTYUEJMQFEFGQ-ZDUSSCGKSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 29036390
2-(1-aminoethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 61412975
(1R)-1-[5-fluoro-2-[methyl-[(4-methylphenyl)methyl]amino]phenyl]ethanol
CID 63370651
2-[(1R)-1-aminoethyl]-4-fluoro-N-(furan-3-ylmethyl)-N-methylaniline
CID 63369381
4-fluoro-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 28798518
(1S)-1-[5-fluoro-2-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 78939980
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934994
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]aniline
CID 78934743
4-fluoro-N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-(methylamino)ethyl]aniline
CID 61413072
2-(1-aminoethyl)-4-fluoro-N,N-dimethylaniline
CID 43188896
2-[(1S)-1-aminoethyl]-N-[(2-chlorophenyl)methyl]-4-fluoro-N-methylaniline
CID 78934499
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 112660506

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline (CID 29036392) is 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline is Cc1ccc(CN(C)c2ccc(F)cc2[C@H](C)N)cc1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline?
The InChIKey is WUTYUEJMQFEFGQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN2/c1-12-4-6-14(7-5-12)11-20(3)17-9-8-15(18)10-16(17)13(2)19/h4-10,13H,11,19H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline?
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline has a molecular weight of 272.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline is sourced from PubChem (CID 29036392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).