2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile

C19H20F2N2O2 — CID 111753663

IUPAC2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(CNC(C)C(O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H20F2N2O2/c1-12(10-22)25-16-6-3-14(4-7-16)11-23-13(2)19(24)15-5-8-17(20)18(21)9-15/h3-9,12-13,19,23-24H,11H2,1-2H3
InChIKeyRYGCLJNQNPZYSK-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.47
Rot. Bonds7

About 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile

2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile (PubChem CID 111753663) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile
PubChem CID111753663
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(CNC(C)C(O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H20F2N2O2/c1-12(10-22)25-16-6-3-14(4-7-16)11-23-13(2)19(24)15-5-8-17(20)18(21)9-15/h3-9,12-13,19,23-24H,11H2,1-2H3
InChIKeyRYGCLJNQNPZYSK-UHFFFAOYSA-N
XLogP3.47
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile with MolForge

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Related Compounds

(1S,2R)-2-[[4-(diethylamino)phenyl]methylamino]-1-(3,4-difluorophenyl)propan-1-ol
CID 124683676
2-(3,4-difluorophenoxy)propanenitrile
CID 60666917
3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile
CID 79137149
1-(3,4-difluorophenyl)-2-(propylamino)propan-1-ol
CID 82316258
1-(4-fluorophenyl)-2-[(4-methylphenyl)methylamino]propan-1-ol
CID 82313108
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 111751026
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methylamino]propan-1-ol
CID 82312509
2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile
CID 111421582
4-[2-[(4-fluorophenyl)methylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184271
(1S,2S)-2-[(4-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 10912623
1-(3,4-difluorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylamino]propan-1-ol
CID 109482192
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]propanenitrile
CID 107719599

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile (CID 111753663) is 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile is CC(C#N)Oc1ccc(CNC(C)C(O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile?
The InChIKey is RYGCLJNQNPZYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-12(10-22)25-16-6-3-14(4-7-16)11-23-13(2)19(24)15-5-8-17(20)18(21)9-15/h3-9,12-13,19,23-24H,11H2,1-2H3.
What are the key properties of 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile?
2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile has a molecular weight of 346.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]propanenitrile is sourced from PubChem (CID 111753663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).