3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol

C14H23FN2O — CID 63368684

IUPAC3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol
SMILESCC(C)N(CCCO)c1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C14H23FN2O/c1-10(2)17(7-4-8-18)14-6-5-12(15)9-13(14)11(3)16/h5-6,9-11,18H,4,7-8,16H2,1-3H3/t11-/m1/s1
InChIKeyVLKARQGYMLFLEN-LLVKDONJSA-N
MW254.35 g/mol
LogP2.44
Rot. Bonds6

About 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol

3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol (PubChem CID 63368684) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol
PubChem CID63368684
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol
SMILESCC(C)N(CCCO)c1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C14H23FN2O/c1-10(2)17(7-4-8-18)14-6-5-12(15)9-13(14)11(3)16/h5-6,9-11,18H,4,7-8,16H2,1-3H3/t11-/m1/s1
InChIKeyVLKARQGYMLFLEN-LLVKDONJSA-N
XLogP2.44
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-fluoro-2-(1-hydroxyethyl)-N-propan-2-ylanilino]propan-1-ol
CID 54994679
3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol
CID 78935229
2-N-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189397
2-[(1S)-1-aminoethyl]-N,N-dibutyl-4-fluoroaniline
CID 28983277
2-(1-aminoethyl)-4-fluoro-N,N-dimethylaniline
CID 43188896
2-[2-[(1R)-1-aminoethyl]-N-propan-2-ylanilino]ethanol
CID 78935304
2-[(1R)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
CID 107870060
2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
CID 107870073
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-pentylaniline
CID 63368290
2-[4-amino-2-(difluoromethyl)-N-propan-2-ylanilino]ethanol
CID 63735480
5-fluoro-N'-hydroxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004426
2-(2-aminopropyl)-4-fluoro-N-propan-2-yl-N-propylaniline
CID 63785632

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol?
The IUPAC name of 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol (CID 63368684) is 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol.
What is the SMILES notation for 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol?
The canonical SMILES for 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol is CC(C)N(CCCO)c1ccc(F)cc1[C@@H](C)N.
What is the InChIKey of 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol?
The InChIKey is VLKARQGYMLFLEN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23FN2O/c1-10(2)17(7-4-8-18)14-6-5-12(15)9-13(14)11(3)16/h5-6,9-11,18H,4,7-8,16H2,1-3H3/t11-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol?
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol has a molecular weight of 254.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 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-propan-2-ylanilino]propan-1-ol is sourced from PubChem (CID 63368684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).