3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile

C13H18FN3 — CID 63369266

IUPAC3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
SMILESCC(CC#N)N(C)c1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C13H18FN3/c1-9(6-7-15)17(3)13-5-4-11(14)8-12(13)10(2)16/h4-5,8-10H,6,16H2,1-3H3/t9?,10-/m1/s1
InChIKeyXFURUCBRZLODPX-QVDQXJPCSA-N
MW235.31 g/mol
LogP2.58
Rot. Bonds4

About 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile

3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile (PubChem CID 63369266) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile.

Molecular Properties

Compound Name3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
PubChem CID63369266
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
SMILESCC(CC#N)N(C)c1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C13H18FN3/c1-9(6-7-15)17(3)13-5-4-11(14)8-12(13)10(2)16/h4-5,8-10H,6,16H2,1-3H3/t9?,10-/m1/s1
InChIKeyXFURUCBRZLODPX-QVDQXJPCSA-N
XLogP2.58
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 103955080
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 43570188
2-(1-aminoethyl)-4-fluoro-N,N-dimethylaniline
CID 43188896
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660564
4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile
CID 78935603
2-(1-aminoethyl)-N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methylaniline
CID 62978142
2-N-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189397
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-pentylaniline
CID 63368290
2-[(1R)-1-aminoethyl]-4-fluoro-N-(4-fluorophenyl)-N-methylaniline
CID 78935127
3-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776
2-(1-aminoethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 61412975

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile?
The IUPAC name of 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile (CID 63369266) is 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile.
What is the SMILES notation for 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile?
The canonical SMILES for 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile is CC(CC#N)N(C)c1ccc(F)cc1[C@@H](C)N.
What is the InChIKey of 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile?
The InChIKey is XFURUCBRZLODPX-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H18FN3/c1-9(6-7-15)17(3)13-5-4-11(14)8-12(13)10(2)16/h4-5,8-10H,6,16H2,1-3H3/t9?,10-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile?
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile has a molecular weight of 235.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile is sourced from PubChem (CID 63369266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).