3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile

C25H33FN2O2 — CID 138694775

IUPAC3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile
SMILESCC(C)(OCCCOCCC#N)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H33FN2O2/c1-25(2,30-18-10-17-29-16-9-15-27)24(26)21-28(19-22-11-5-3-6-12-22)20-23-13-7-4-8-14-23/h3-8,11-14,24H,9-10,16-21H2,1-2H3
InChIKeyKQOHXHYDSKJFTN-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.14
Rot. Bonds14

About 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile

3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile (PubChem CID 138694775) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile
PubChem CID138694775
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile
SMILESCC(C)(OCCCOCCC#N)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H33FN2O2/c1-25(2,30-18-10-17-29-16-9-15-27)24(26)21-28(19-22-11-5-3-6-12-22)20-23-13-7-4-8-14-23/h3-8,11-14,24H,9-10,16-21H2,1-2H3
InChIKeyKQOHXHYDSKJFTN-UHFFFAOYSA-N
XLogP5.14
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethoxy)-N,N-dibenzyl-2-fluoro-3-methylbutan-1-amine
CID 138694639
2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethyl methanesulfonate
CID 138694342
tert-butyl N-[2-[2-[2-[2-[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138694209
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyethanol;N,N-dibenzyl-2-fluoro-3-methyl-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]butan-1-amine;2-fluoro-3-methyl-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]butan-1-amine;2-[2-(2-propoxyethoxy)ethoxy]ethyl methanesulfonate
CID 159229703
4-bromo-5-(dibenzylamino)pentanenitrile
CID 23583442
4-(2-phenylpropan-2-yloxy)butanenitrile
CID 174653119
2-[(dibenzylamino)methyl]-3-methylbutanenitrile
CID 131059101
3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile
CID 11320859
3-bromo-4-(dibenzylamino)butanenitrile
CID 16731422
4-[3-(benzylamino)propoxy]butanenitrile
CID 114782907
(2R)-N,N-dibenzyl-2-fluoro-3-phenylpropan-1-amine
CID 122216645

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile?
The IUPAC name of 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile (CID 138694775) is 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile.
What is the SMILES notation for 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile?
The canonical SMILES for 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile is CC(C)(OCCCOCCC#N)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile?
The InChIKey is KQOHXHYDSKJFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-25(2,30-18-10-17-29-16-9-15-27)24(26)21-28(19-22-11-5-3-6-12-22)20-23-13-7-4-8-14-23/h3-8,11-14,24H,9-10,16-21H2,1-2H3.
What are the key properties of 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile?
3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile has a molecular weight of 412.55 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile is sourced from PubChem (CID 138694775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).