2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile

C17H17FN2O — CID 81363735

IUPAC2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@@H](NCc1cccc(OCC#N)c1)c1ccccc1F
InChIInChI=1S/C17H17FN2O/c1-13(16-7-2-3-8-17(16)18)20-12-14-5-4-6-15(11-14)21-10-9-19/h2-8,11,13,20H,10,12H2,1H3/t13-/m1/s1
InChIKeyOFAGUQVZGPPXGN-CYBMUJFWSA-N
MW284.33 g/mol
LogP3.58
Rot. Bonds6

About 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile

2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 81363735) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
PubChem CID81363735
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@@H](NCc1cccc(OCC#N)c1)c1ccccc1F
InChIInChI=1S/C17H17FN2O/c1-13(16-7-2-3-8-17(16)18)20-12-14-5-4-6-15(11-14)21-10-9-19/h2-8,11,13,20H,10,12H2,1H3/t13-/m1/s1
InChIKeyOFAGUQVZGPPXGN-CYBMUJFWSA-N
XLogP3.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
1-(2-fluorophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60955260
2-[3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81352016
2-[3-[1-(2-fluorophenyl)ethylamino]phenoxy]acetonitrile
CID 43721226
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
(1R)-1-(2,4-difluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 41061626
1-(2,3-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 103878320
2-[3-[1-(2-fluorophenyl)propylamino]phenoxy]acetonitrile
CID 115994291

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile (CID 81363735) is 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile is C[C@@H](NCc1cccc(OCC#N)c1)c1ccccc1F.
What is the InChIKey of 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is OFAGUQVZGPPXGN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-13(16-7-2-3-8-17(16)18)20-12-14-5-4-6-15(11-14)21-10-9-19/h2-8,11,13,20H,10,12H2,1H3/t13-/m1/s1.
What are the key properties of 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 81363735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).