4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one

C20H21NO2 — CID 943563

IUPAC4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C20H21NO2/c1-14-9-10-18-17(11-19(22)23-20(18)15(14)2)13-21(3)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
InChIKeyHKMQKCCJKQPMBI-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.04
Rot. Bonds4

About 4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one

4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 943563) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
PubChem CID943563
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C20H21NO2/c1-14-9-10-18-17(11-19(22)23-20(18)15(14)2)13-21(3)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
InChIKeyHKMQKCCJKQPMBI-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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Related Compounds

4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 46269071
4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8551444
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8515574
4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8891439
4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 8841538
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
CID 4850177
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
CID 9256570

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one (CID 943563) is 4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is HKMQKCCJKQPMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14-9-10-18-17(11-19(22)23-20(18)15(14)2)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]-7,8-dimethylchromen-2-one?
4-[[benzyl(methyl)amino]methyl]-7,8-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]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 943563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).