7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one

C16H19NO3 — CID 162672737

IUPAC7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one
SMILESC#CCN(C)CCCOc1ccc2c(c1)OCCC2=O
InChIInChI=1S/C16H19NO3/c1-3-8-17(2)9-4-10-19-13-5-6-14-15(18)7-11-20-16(14)12-13/h1,5-6,12H,4,7-11H2,2H3
InChIKeyZTBKPEXRXBOHSR-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.99
Rot. Bonds6

About 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one

7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one (PubChem CID 162672737) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one
PubChem CID162672737
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one
SMILESC#CCN(C)CCCOc1ccc2c(c1)OCCC2=O
InChIInChI=1S/C16H19NO3/c1-3-8-17(2)9-4-10-19-13-5-6-14-15(18)7-11-20-16(14)12-13/h1,5-6,12H,4,7-11H2,2H3
InChIKeyZTBKPEXRXBOHSR-UHFFFAOYSA-N
XLogP1.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one?
The IUPAC name of 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one (CID 162672737) is 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one is C#CCN(C)CCCOc1ccc2c(c1)OCCC2=O.
What is the InChIKey of 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one?
The InChIKey is ZTBKPEXRXBOHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-8-17(2)9-4-10-19-13-5-6-14-15(18)7-11-20-16(14)12-13/h1,5-6,12H,4,7-11H2,2H3.
What are the key properties of 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one?
7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one has a molecular weight of 273.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[methyl(prop-2-ynyl)amino]propoxy]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162672737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).