1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione

C22H17NO3 — CID 20693522

IUPAC1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione
SMILESCc1ccc(Cc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO3/c1-12-6-8-13(9-7-12)10-14-11-17(24)18-19(20(14)23)22(26)16-5-3-2-4-15(16)21(18)25/h2-9,11,24H,10,23H2,1H3
InChIKeyLYJXORJRUMZWHG-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.65
Rot. Bonds2

About 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione

1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione (PubChem CID 20693522) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione
PubChem CID20693522
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione
SMILESCc1ccc(Cc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO3/c1-12-6-8-13(9-7-12)10-14-11-17(24)18-19(20(14)23)22(26)16-5-3-2-4-15(16)21(18)25/h2-9,11,24H,10,23H2,1H3
InChIKeyLYJXORJRUMZWHG-UHFFFAOYSA-N
XLogP3.65
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione 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

1-amino-4-hydroxy-N-(4-methylphenyl)-9,10-dioxoanthracene-2-carboxamide
CID 3380790
1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione
CID 21423399
1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
CID 19089713
1-amino-4-hydroxy-2-(2-hydroxypropoxy)anthracene-9,10-dione
CID 57184138
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
1-[(4-methylphenyl)methyl]-10H-anthracen-9-one
CID 158681595
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
1-amino-4-hydroxy-2-(4-propan-2-ylbenzoyl)anthracene-9,10-dione
CID 71326623
1-amino-4-bromo-2-ethylanthracene-9,10-dione
CID 68701733
1,4-diamino-2,3-bis(4-butylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(3,5-dimethylphenoxy)anthracene-9,10-dione;1,4-diamino-2,3-bis(4-methylphenoxy)anthracene-9,10-dione
CID 159616375
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione?
The IUPAC name of 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione (CID 20693522) is 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione is Cc1ccc(Cc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione?
The InChIKey is LYJXORJRUMZWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-12-6-8-13(9-7-12)10-14-11-17(24)18-19(20(14)23)22(26)16-5-3-2-4-15(16)21(18)25/h2-9,11,24H,10,23H2,1H3.
What are the key properties of 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione?
1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione has a molecular weight of 343.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione is sourced from PubChem (CID 20693522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).