2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline

C13H21FN2O — CID 55188889

IUPAC2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
SMILESCOCC(C)N(C)c1cccc(F)c1[C@H](C)N
InChIInChI=1S/C13H21FN2O/c1-9(8-17-4)16(3)12-7-5-6-11(14)13(12)10(2)15/h5-7,9-10H,8,15H2,1-4H3/t9?,10-/m0/s1
InChIKeyVOJISCBYVMODFA-AXDSSHIGSA-N
MW240.32 g/mol
LogP2.32
Rot. Bonds5

About 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline

2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline (PubChem CID 55188889) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
PubChem CID55188889
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
SMILESCOCC(C)N(C)c1cccc(F)c1[C@H](C)N
InChIInChI=1S/C13H21FN2O/c1-9(8-17-4)16(3)12-7-5-6-11(14)13(12)10(2)15/h5-7,9-10H,8,15H2,1-4H3/t9?,10-/m0/s1
InChIKeyVOJISCBYVMODFA-AXDSSHIGSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-aminoethyl]-3-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 78935533
2-[(1R)-1-aminoethyl]-3-fluoro-N-methyl-N-pentan-3-ylaniline
CID 63369402
2-fluoro-N'-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 79519343
4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 55188888
2-N-(1-methoxypropan-2-yl)-2-N-methylbenzene-1,2-diamine
CID 61449915
2-(1-aminoethyl)-3-fluoro-N-methyl-N-pentylaniline
CID 43295036
2-(1-aminoethyl)-N-[1-(4-chlorophenyl)ethyl]-3-fluoro-N-methylaniline
CID 62978144
3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285543
2-[(1R)-1-aminoethyl]-N-cyclobutyl-3-fluoro-N-methylaniline
CID 104873538
2-(1-aminoethyl)-3-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 61417784
2-[(1R)-1-aminoethyl]-3-methoxy-N-methyl-N-pentan-2-ylaniline
CID 113388975
2-(1-aminoethyl)-N-cyclopropyl-N-ethyl-3-fluoroaniline
CID 43264288

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline (CID 55188889) is 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline is COCC(C)N(C)c1cccc(F)c1[C@H](C)N.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline?
The InChIKey is VOJISCBYVMODFA-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-9(8-17-4)16(3)12-7-5-6-11(14)13(12)10(2)15/h5-7,9-10H,8,15H2,1-4H3/t9?,10-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline?
2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline has a molecular weight of 240.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline is sourced from PubChem (CID 55188889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).