3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile

C15H22FN3 — CID 63368817

IUPAC3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C15H22FN3/c1-11(2)10-19(8-4-7-17)15-6-5-13(12(3)18)9-14(15)16/h5-6,9,11-12H,4,8,10,18H2,1-3H3/t12-/m1/s1
InChIKeySEDDZXXNTOXADR-GFCCVEGCSA-N
MW263.36 g/mol
LogP3.22
Rot. Bonds6

About 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile

3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile (PubChem CID 63368817) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
PubChem CID63368817
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C15H22FN3/c1-11(2)10-19(8-4-7-17)15-6-5-13(12(3)18)9-14(15)16/h5-6,9,11-12H,4,8,10,18H2,1-3H3/t12-/m1/s1
InChIKeySEDDZXXNTOXADR-GFCCVEGCSA-N
XLogP3.22
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
CID 62910462
4-[(1S)-1-aminoethyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline
CID 79477852
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
4-(1-aminoethyl)-2-fluoro-N,N-dimethylaniline
CID 43188895
3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile
CID 114846568
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline
CID 63368752
3-[4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoroanilino]propan-1-ol
CID 104861804
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555
4-[(1S)-1-aminoethyl]-2-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)aniline
CID 78934764
3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
CID 103958768
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-methylaniline
CID 63368247
4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 78935421

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile?
The IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile (CID 63368817) is 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile is CC(C)CN(CCC#N)c1ccc([C@@H](C)N)cc1F.
What is the InChIKey of 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile?
The InChIKey is SEDDZXXNTOXADR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22FN3/c1-11(2)10-19(8-4-7-17)15-6-5-13(12(3)18)9-14(15)16/h5-6,9,11-12H,4,8,10,18H2,1-3H3/t12-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile?
3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile has a molecular weight of 263.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile is sourced from PubChem (CID 63368817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).