2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile

C17H17FN2O — CID 43221883

IUPAC2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCCc2ccccc2F)cc1
InChIInChI=1S/C17H17FN2O/c18-17-4-2-1-3-15(17)9-11-20-13-14-5-7-16(8-6-14)21-12-10-19/h1-8,20H,9,11-13H2
InChIKeyPLRNTWBTGJNIRC-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.06
Rot. Bonds7

About 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile

2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile (PubChem CID 43221883) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile
PubChem CID43221883
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCCc2ccccc2F)cc1
InChIInChI=1S/C17H17FN2O/c18-17-4-2-1-3-15(17)9-11-20-13-14-5-7-16(8-6-14)21-12-10-19/h1-8,20H,9,11-13H2
InChIKeyPLRNTWBTGJNIRC-UHFFFAOYSA-N
XLogP3.06
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile 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

2-[4-[[(2-fluorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 43221050
2-(2-fluorophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 4718833
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107037514
N-[[4-(difluoromethyl)phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 115523424
2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 106169750
2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
2-[4-[(pent-3-ynylamino)methyl]phenoxy]acetonitrile
CID 116643067
2-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 65232443
2-(2-fluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 4718442
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine
CID 131938810

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile (CID 43221883) is 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile is N#CCOc1ccc(CNCCc2ccccc2F)cc1.
What is the InChIKey of 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile?
The InChIKey is PLRNTWBTGJNIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-17-4-2-1-3-15(17)9-11-20-13-14-5-7-16(8-6-14)21-12-10-19/h1-8,20H,9,11-13H2.
What are the key properties of 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile?
2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43221883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).