4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile

C17H17FN2O — CID 114783255

IUPAC4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCCNCc2ccccc2)c(F)c1
InChIInChI=1S/C17H17FN2O/c18-16-11-15(12-19)7-8-17(16)21-10-4-9-20-13-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10,13H2
InChIKeyDYMCKCFENQNYAG-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.26
Rot. Bonds7

About 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile

4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile (PubChem CID 114783255) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
PubChem CID114783255
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCCNCc2ccccc2)c(F)c1
InChIInChI=1S/C17H17FN2O/c18-16-11-15(12-19)7-8-17(16)21-10-4-9-20-13-14-5-2-1-3-6-14/h1-3,5-8,11,20H,4,9-10,13H2
InChIKeyDYMCKCFENQNYAG-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-(ethylamino)propoxy]-3-fluorobenzonitrile
CID 107667022
2-[3-(benzylamino)propoxy]-5-fluorobenzonitrile
CID 114783165
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
CID 103924492
2-[3-(benzylamino)propoxy]-4-bromobenzonitrile
CID 114907120
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 107666528

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile (CID 114783255) is 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCCCNCc2ccccc2)c(F)c1.
What is the InChIKey of 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile?
The InChIKey is DYMCKCFENQNYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-16-11-15(12-19)7-8-17(16)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 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile?
4-[3-(benzylamino)propoxy]-3-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 4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 114783255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).