7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one

C20H21NO2 — CID 7492362

IUPAC7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
SMILESCc1ccc2c(CNCCc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C20H21NO2/c1-14-8-9-18-17(12-19(22)23-20(18)15(14)2)13-21-11-10-16-6-4-3-5-7-16/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyXEEMFUOOJWBDOQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.74
Rot. Bonds5

About 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one

7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one (PubChem CID 7492362) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
PubChem CID7492362
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
SMILESCc1ccc2c(CNCCc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C20H21NO2/c1-14-8-9-18-17(12-19(22)23-20(18)15(14)2)13-21-11-10-16-6-4-3-5-7-16/h3-9,12,21H,10-11,13H2,1-2H3
InChIKeyXEEMFUOOJWBDOQ-UHFFFAOYSA-N
XLogP3.74
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9258181
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
4-[[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9262951
4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 46269071
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9264789
4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-7,8-dimethylchromen-2-one
CID 9265888
4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
CID 7928687
7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one
CID 8877500

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one (CID 7492362) is 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one is Cc1ccc2c(CNCCc3ccccc3)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one?
The InChIKey is XEEMFUOOJWBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14-8-9-18-17(12-19(22)23-20(18)15(14)2)13-21-11-10-16-6-4-3-5-7-16/h3-9,12,21H,10-11,13H2,1-2H3.
What are the key properties of 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one?
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one has a molecular weight of 307.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one is sourced from PubChem (CID 7492362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).