N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide

C13H27FN2O2 — CID 161286346

IUPACN-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide
SMILESCCC(=O)NCC(F)COCCCNC(C)(C)C
InChIInChI=1S/C13H27FN2O2/c1-5-12(17)15-9-11(14)10-18-8-6-7-16-13(2,3)4/h11,16H,5-10H2,1-4H3,(H,15,17)
InChIKeyGADSXZPLYDPCRF-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.65
Rot. Bonds9

About N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide

N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide (PubChem CID 161286346) has the molecular formula C13H27FN2O2 and a molecular weight of 262.37 g/mol. Its IUPAC name is N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide.

Molecular Properties

Compound NameN-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide
PubChem CID161286346
Molecular FormulaC13H27FN2O2
Molecular Weight262.37 g/mol
Exact Mass262.21
IUPAC NameN-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide
SMILESCCC(=O)NCC(F)COCCCNC(C)(C)C
InChIInChI=1S/C13H27FN2O2/c1-5-12(17)15-9-11(14)10-18-8-6-7-16-13(2,3)4/h11,16H,5-10H2,1-4H3,(H,15,17)
InChIKeyGADSXZPLYDPCRF-UHFFFAOYSA-N
XLogP1.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide?
The IUPAC name of N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide (CID 161286346) is N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide.
What is the SMILES notation for N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide?
The canonical SMILES for N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide is CCC(=O)NCC(F)COCCCNC(C)(C)C.
What is the InChIKey of N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide?
The InChIKey is GADSXZPLYDPCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FN2O2/c1-5-12(17)15-9-11(14)10-18-8-6-7-16-13(2,3)4/h11,16H,5-10H2,1-4H3,(H,15,17).
What are the key properties of N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide?
N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide has a molecular weight of 262.37 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(tert-butylamino)propoxy]-2-fluoropropyl]propanamide is sourced from PubChem (CID 161286346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).