2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile

C17H17FN2O — CID 114783165

IUPAC2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1OCCCNCc1ccccc1
InChIInChI=1S/C17H17FN2O/c18-16-7-8-17(15(11-16)12-19)21-10-4-9-20-13-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10,13H2
InChIKeyWMURXBSSZDPXEX-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.26
Rot. Bonds7

About 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile

2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile (PubChem CID 114783165) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile
PubChem CID114783165
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1OCCCNCc1ccccc1
InChIInChI=1S/C17H17FN2O/c18-16-7-8-17(15(11-16)12-19)21-10-4-9-20-13-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10,13H2
InChIKeyWMURXBSSZDPXEX-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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

4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
CID 114783255
2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
CID 114907120
N-benzyl-2-(2,5-difluorophenoxy)ethanamine
CID 63273196
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
N-benzyl-3-[(3-fluorophenyl)methoxy]propan-1-amine
CID 114782944
2-(2-ethoxyethoxy)-5-fluorobenzonitrile
CID 63669220
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
2-(2-fluorophenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 39362846
5-fluoro-2-(2-propoxyethoxy)benzonitrile
CID 63684547
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
5-fluoro-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 55232319
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile?
The IUPAC name of 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile (CID 114783165) is 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile?
The canonical SMILES for 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1OCCCNCc1ccccc1.
What is the InChIKey of 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile?
The InChIKey is WMURXBSSZDPXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-16-7-8-17(15(11-16)12-19)21-10-4-9-20-13-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10,13H2.
What are the key properties of 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile?
2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile is sourced from PubChem (CID 114783165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).