4-methyl-7-(3-methylbutylamino)chromen-2-one

C15H19NO2 — CID 91730272

IUPAC4-methyl-7-(3-methylbutylamino)chromen-2-one
SMILESCc1cc(=O)oc2cc(NCCC(C)C)ccc12
InChIInChI=1S/C15H19NO2/c1-10(2)6-7-16-12-4-5-13-11(3)8-15(17)18-14(13)9-12/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyUQTPAVFLTDHRCZ-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.56
Rot. Bonds4

About 4-methyl-7-(3-methylbutylamino)chromen-2-one

4-methyl-7-(3-methylbutylamino)chromen-2-one (PubChem CID 91730272) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-methyl-7-(3-methylbutylamino)chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-(3-methylbutylamino)chromen-2-one
PubChem CID91730272
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-methyl-7-(3-methylbutylamino)chromen-2-one
SMILESCc1cc(=O)oc2cc(NCCC(C)C)ccc12
InChIInChI=1S/C15H19NO2/c1-10(2)6-7-16-12-4-5-13-11(3)8-15(17)18-14(13)9-12/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyUQTPAVFLTDHRCZ-UHFFFAOYSA-N
XLogP3.56
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(3-methylbutylamino)chromen-2-one?
The IUPAC name of 4-methyl-7-(3-methylbutylamino)chromen-2-one (CID 91730272) is 4-methyl-7-(3-methylbutylamino)chromen-2-one.
What is the SMILES notation for 4-methyl-7-(3-methylbutylamino)chromen-2-one?
The canonical SMILES for 4-methyl-7-(3-methylbutylamino)chromen-2-one is Cc1cc(=O)oc2cc(NCCC(C)C)ccc12.
What is the InChIKey of 4-methyl-7-(3-methylbutylamino)chromen-2-one?
The InChIKey is UQTPAVFLTDHRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10(2)6-7-16-12-4-5-13-11(3)8-15(17)18-14(13)9-12/h4-5,8-10,16H,6-7H2,1-3H3.
What are the key properties of 4-methyl-7-(3-methylbutylamino)chromen-2-one?
4-methyl-7-(3-methylbutylamino)chromen-2-one has a molecular weight of 245.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(3-methylbutylamino)chromen-2-one is sourced from PubChem (CID 91730272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).