1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one

C17H23NO3 — CID 142365185

IUPAC1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one
SMILESCNCc1ccc(C#CCOCCCOCC(C)=O)cc1
InChIInChI=1S/C17H23NO3/c1-15(19)14-21-12-4-11-20-10-3-5-16-6-8-17(9-7-16)13-18-2/h6-9,18H,4,10-14H2,1-2H3
InChIKeyVEIBIUPEYMCTRS-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.77
Rot. Bonds9

About 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one

1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one (PubChem CID 142365185) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one
PubChem CID142365185
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one
SMILESCNCc1ccc(C#CCOCCCOCC(C)=O)cc1
InChIInChI=1S/C17H23NO3/c1-15(19)14-21-12-4-11-20-10-3-5-16-6-8-17(9-7-16)13-18-2/h6-9,18H,4,10-14H2,1-2H3
InChIKeyVEIBIUPEYMCTRS-UHFFFAOYSA-N
XLogP1.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane
CID 142327644
ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate
CID 143474787
2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride
CID 156729249
ethane;4-(2-oxopropoxymethyl)benzonitrile
CID 142506335
1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine
CID 135173952
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 123967910
3-(methylaminomethyl)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]benzamide
CID 177339152
1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
CID 126671533
N-methyl-4-[4-(methylaminomethyl)phenoxy]butanamide
CID 63892447
4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475120
propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate
CID 112738645
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxypropanamide
CID 62590800

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one?
The IUPAC name of 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one (CID 142365185) is 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one.
What is the SMILES notation for 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one?
The canonical SMILES for 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one is CNCc1ccc(C#CCOCCCOCC(C)=O)cc1.
What is the InChIKey of 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one?
The InChIKey is VEIBIUPEYMCTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-15(19)14-21-12-4-11-20-10-3-5-16-6-8-17(9-7-16)13-18-2/h6-9,18H,4,10-14H2,1-2H3.
What are the key properties of 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one?
1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one has a molecular weight of 289.38 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one is sourced from PubChem (CID 142365185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).