2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one

C18H17NO2 — CID 82046563

IUPAC2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one
SMILESCc1cc(C)c2oc(-c3ccc(C)c(N)c3)cc(=O)c2c1
InChIInChI=1S/C18H17NO2/c1-10-6-12(3)18-14(7-10)16(20)9-17(21-18)13-5-4-11(2)15(19)8-13/h4-9H,19H2,1-3H3
InChIKeyDIZOCPUGLVRXFS-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.97
Rot. Bonds1

About 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one

2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one (PubChem CID 82046563) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one.

Molecular Properties

Compound Name2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one
PubChem CID82046563
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one
SMILESCc1cc(C)c2oc(-c3ccc(C)c(N)c3)cc(=O)c2c1
InChIInChI=1S/C18H17NO2/c1-10-6-12(3)18-14(7-10)16(20)9-17(21-18)13-5-4-11(2)15(19)8-13/h4-9H,19H2,1-3H3
InChIKeyDIZOCPUGLVRXFS-UHFFFAOYSA-N
XLogP3.97
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one?
The IUPAC name of 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one (CID 82046563) is 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one.
What is the SMILES notation for 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one?
The canonical SMILES for 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one is Cc1cc(C)c2oc(-c3ccc(C)c(N)c3)cc(=O)c2c1.
What is the InChIKey of 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one?
The InChIKey is DIZOCPUGLVRXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-10-6-12(3)18-14(7-10)16(20)9-17(21-18)13-5-4-11(2)15(19)8-13/h4-9H,19H2,1-3H3.
What are the key properties of 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one?
2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one has a molecular weight of 279.34 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylphenyl)-6,8-dimethylchromen-4-one is sourced from PubChem (CID 82046563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).