3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one

C15H21NO2 — CID 117067249

IUPAC3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one
SMILESCCCCNCC1COc2cc(C)ccc2C1=O
InChIInChI=1S/C15H21NO2/c1-3-4-7-16-9-12-10-18-14-8-11(2)5-6-13(14)15(12)17/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3
InChIKeyPKOQPYYOYXTKTL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.58
Rot. Bonds5

About 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one

3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one (PubChem CID 117067249) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one
PubChem CID117067249
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one
SMILESCCCCNCC1COc2cc(C)ccc2C1=O
InChIInChI=1S/C15H21NO2/c1-3-4-7-16-9-12-10-18-14-8-11(2)5-6-13(14)15(12)17/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3
InChIKeyPKOQPYYOYXTKTL-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one (CID 117067249) is 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one is CCCCNCC1COc2cc(C)ccc2C1=O.
What is the InChIKey of 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one?
The InChIKey is PKOQPYYOYXTKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-4-7-16-9-12-10-18-14-8-11(2)5-6-13(14)15(12)17/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one?
3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one has a molecular weight of 247.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 117067249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).