4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile

C20H21FN2O — CID 119109120

IUPAC4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNC2CCc3cc(F)ccc32)c1
InChIInChI=1S/C20H21FN2O/c21-17-7-8-19-16(13-17)6-9-20(19)23-14-15-4-3-5-18(12-15)24-11-2-1-10-22/h3-5,7-8,12-13,20,23H,1-2,6,9,11,14H2
InChIKeyIXHSBRCVYYMRES-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.29
Rot. Bonds7

About 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile

4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile (PubChem CID 119109120) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile
PubChem CID119109120
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNC2CCc3cc(F)ccc32)c1
InChIInChI=1S/C20H21FN2O/c21-17-7-8-19-16(13-17)6-9-20(19)23-14-15-4-3-5-18(12-15)24-11-2-1-10-22/h3-5,7-8,12-13,20,23H,1-2,6,9,11,14H2
InChIKeyIXHSBRCVYYMRES-UHFFFAOYSA-N
XLogP4.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile
CID 115591788
4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile
CID 119108897
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile
CID 119128738
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile
CID 107684826
4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
CID 119123544
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
5-fluoro-N-(3-propan-2-yloxypropyl)-2,3-dihydro-1H-inden-1-amine
CID 113259796
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzonitrile
CID 43181888
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-amine
CID 115526029
N-ethyl-5-pent-4-ynoxy-2,3-dihydro-1H-inden-1-amine
CID 107683662

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile (CID 119109120) is 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile is N#CCCCOc1cccc(CNC2CCc3cc(F)ccc32)c1.
What is the InChIKey of 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile?
The InChIKey is IXHSBRCVYYMRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c21-17-7-8-19-16(13-17)6-9-20(19)23-14-15-4-3-5-18(12-15)24-11-2-1-10-22/h3-5,7-8,12-13,20,23H,1-2,6,9,11,14H2.
What are the key properties of 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile?
4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile has a molecular weight of 324.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119109120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).