N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide

C15H18F2N2O2 — CID 103209963

IUPACN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESNCC#Cc1ccccc1CNC(=O)CCOCC(F)F
InChIInChI=1S/C15H18F2N2O2/c16-14(17)11-21-9-7-15(20)19-10-13-5-2-1-4-12(13)6-3-8-18/h1-2,4-5,14H,7-11,18H2,(H,19,20)
InChIKeyKGPNEMRGCFVMPI-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.28
Rot. Bonds7

About N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103209963) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID103209963
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESNCC#Cc1ccccc1CNC(=O)CCOCC(F)F
InChIInChI=1S/C15H18F2N2O2/c16-14(17)11-21-9-7-15(20)19-10-13-5-2-1-4-12(13)6-3-8-18/h1-2,4-5,14H,7-11,18H2,(H,19,20)
InChIKeyKGPNEMRGCFVMPI-UHFFFAOYSA-N
XLogP1.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylsulfanylpropanamide
CID 54966871
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropanamide
CID 54966873
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520983
3-(2,2-difluoroethoxy)-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propanamide
CID 103206937
2-(2-aminophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]acetamide
CID 114126710
N-[[3-(bromomethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103212518
N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103212385
N-[2-(2,2-difluoroethoxy)ethyl]-2-(2-hydroxyphenyl)acetamide
CID 103099351
3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448592
4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol
CID 82006810
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209891
3-(2,2-difluoroethoxy)-N-prop-2-ynylpropanamide
CID 103211866

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide (CID 103209963) is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide is NCC#Cc1ccccc1CNC(=O)CCOCC(F)F.
What is the InChIKey of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is KGPNEMRGCFVMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c16-14(17)11-21-9-7-15(20)19-10-13-5-2-1-4-12(13)6-3-8-18/h1-2,4-5,14H,7-11,18H2,(H,19,20).
What are the key properties of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide?
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 296.32 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103209963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).