4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one

C20H21NO2 — CID 51359947

IUPAC4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(CN(C)Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C20H21NO2/c1-14-9-15(2)20-17(11-19(22)23-18(20)10-14)13-21(3)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
InChIKeyPCNIWJTUCBFORZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.04
Rot. Bonds4

About 4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one

4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one (PubChem CID 51359947) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one
PubChem CID51359947
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(CN(C)Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C20H21NO2/c1-14-9-15(2)20-17(11-19(22)23-18(20)10-14)13-21(3)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
InChIKeyPCNIWJTUCBFORZ-UHFFFAOYSA-N
XLogP4.04
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
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-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one?
The IUPAC name of 4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one (CID 51359947) is 4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one is Cc1cc(C)c2c(CN(C)Cc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one?
The InChIKey is PCNIWJTUCBFORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14-9-15(2)20-17(11-19(22)23-18(20)10-14)13-21(3)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one?
4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one has a molecular weight of 307.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one is sourced from PubChem (CID 51359947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).