4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile

C19H21FN2O2 — CID 119108897

IUPAC4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H21FN2O2/c20-17-8-6-16(7-9-17)19(23)14-22-13-15-4-3-5-18(12-15)24-11-2-1-10-21/h3-9,12,19,22-23H,1-2,11,13-14H2
InChIKeyLCYZJHLMAWVCJX-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.33
Rot. Bonds9

About 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile

4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile (PubChem CID 119108897) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile
PubChem CID119108897
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H21FN2O2/c20-17-8-6-16(7-9-17)19(23)14-22-13-15-4-3-5-18(12-15)24-11-2-1-10-21/h3-9,12,19,22-23H,1-2,11,13-14H2
InChIKeyLCYZJHLMAWVCJX-UHFFFAOYSA-N
XLogP3.33
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-fluorophenyl)-2-[(3-phenylmethoxyphenyl)methylamino]ethanol
CID 124700879
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
1-(4-fluorophenyl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanol
CID 107230540
(1R)-1-phenyl-2-[(3-propoxyphenyl)methylamino]ethanol
CID 29222092
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
1-phenyl-2-[(3-phenylmethoxyphenyl)methylamino]ethanol
CID 4720510
1-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol
CID 134033677
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
CID 119108793
4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile
CID 119109120
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
CID 119123544

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile (CID 119108897) is 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile is N#CCCCOc1cccc(CNCC(O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile?
The InChIKey is LCYZJHLMAWVCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c20-17-8-6-16(7-9-17)19(23)14-22-13-15-4-3-5-18(12-15)24-11-2-1-10-21/h3-9,12,19,22-23H,1-2,11,13-14H2.
What are the key properties of 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile?
4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile has a molecular weight of 328.39 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).