4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile

C20H23FN2O — CID 119109042

IUPAC4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile
SMILESCC(Cc1ccccc1F)NCc1cccc(OCCCC#N)c1
InChIInChI=1S/C20H23FN2O/c1-16(13-18-8-2-3-10-20(18)21)23-15-17-7-6-9-19(14-17)24-12-5-4-11-22/h2-3,6-10,14,16,23H,4-5,12-13,15H2,1H3
InChIKeySZCDNNRCACEREB-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.23
Rot. Bonds9

About 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile

4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile (PubChem CID 119109042) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile
PubChem CID119109042
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile
SMILESCC(Cc1ccccc1F)NCc1cccc(OCCCC#N)c1
InChIInChI=1S/C20H23FN2O/c1-16(13-18-8-2-3-10-20(18)21)23-15-17-7-6-9-19(14-17)24-12-5-4-11-22/h2-3,6-10,14,16,23H,4-5,12-13,15H2,1H3
InChIKeySZCDNNRCACEREB-UHFFFAOYSA-N
XLogP4.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.23
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

1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115592338
N-[(3-chlorophenyl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 115592336
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentanenitrile
CID 119115289
3-[1-(2-fluorophenyl)propan-2-ylamino]propanenitrile
CID 115591783
4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
CID 119109131
1-(2-fluorophenyl)-N-(2-phenoxyethyl)propan-2-amine
CID 114829606
2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81363735
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108888
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
2-[[3-(3-cyanopropoxy)phenyl]methylamino]-N-(furan-2-ylmethyl)propanamide
CID 119129027
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile (CID 119109042) is 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile is CC(Cc1ccccc1F)NCc1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile?
The InChIKey is SZCDNNRCACEREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O/c1-16(13-18-8-2-3-10-20(18)21)23-15-17-7-6-9-19(14-17)24-12-5-4-11-22/h2-3,6-10,14,16,23H,4-5,12-13,15H2,1H3.
What are the key properties of 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile?
4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile has a molecular weight of 326.42 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119109042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).