2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile

C17H17FN2O — CID 81347276

IUPAC2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@H](NCc1ccccc1OCC#N)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O/c1-13(14-6-8-16(18)9-7-14)20-12-15-4-2-3-5-17(15)21-11-10-19/h2-9,13,20H,11-12H2,1H3/t13-/m0/s1
InChIKeyCUJMROPVCFTKHQ-ZDUSSCGKSA-N
MW284.33 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile

2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 81347276) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
PubChem CID81347276
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@H](NCc1ccccc1OCC#N)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O/c1-13(14-6-8-16(18)9-7-14)20-12-15-4-2-3-5-17(15)21-11-10-19/h2-9,13,20H,11-12H2,1H3/t13-/m0/s1
InChIKeyCUJMROPVCFTKHQ-ZDUSSCGKSA-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-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81407639
2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362252
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
2-[4-[1-[(2-bromophenyl)methylamino]ethyl]phenoxy]acetonitrile
CID 61402110
2-[2-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 79231338
4-[1-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile
CID 43191524
(1R)-1-phenyl-N-[[2-[6-[2-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]hexoxy]phenyl]methyl]ethanamine
CID 71178192
1-phenyl-N-[[2-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 46736198
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
1-(3,4-difluorophenyl)-N-[(2-ethoxyphenyl)methyl]ethanamine
CID 43221588
(1S)-1-phenyl-N-[(2-phenylmethoxyphenyl)methyl]ethanamine
CID 40761616
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile (CID 81347276) is 2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile is C[C@H](NCc1ccccc1OCC#N)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is CUJMROPVCFTKHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-13(14-6-8-16(18)9-7-14)20-12-15-4-2-3-5-17(15)21-11-10-19/h2-9,13,20H,11-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
2-[2-[[[(1S)-1-(4-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-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 81347276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).