1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione

C22H18N2O3 — CID 142876904

IUPAC1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
SMILESNc1ccc(Nc2ccc(CCO)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O3/c23-17-9-10-18(24-14-7-5-13(6-8-14)11-12-25)20-19(17)21(26)15-3-1-2-4-16(15)22(20)27/h1-10,24-25H,11-12,23H2
InChIKeyPPEWHDHWLAZZSG-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.32
Rot. Bonds4

About 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione

1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione (PubChem CID 142876904) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
PubChem CID142876904
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
SMILESNc1ccc(Nc2ccc(CCO)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18N2O3/c23-17-9-10-18(24-14-7-5-13(6-8-14)11-12-25)20-19(17)21(26)15-3-1-2-4-16(15)22(20)27/h1-10,24-25H,11-12,23H2
InChIKeyPPEWHDHWLAZZSG-UHFFFAOYSA-N
XLogP3.32
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-amino-4-anilinoanthracene-9,10-dione
CID 20419
CID 157497888
CID 157497888
2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione
CID 163912926
1-amino-4-(naphthalen-2-ylamino)anthracene-9,10-dione
CID 13162753
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butylbenzamide
CID 3089345
1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
CID 6165091
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
1,2-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
CID 174817201
N-(4-amino-9,10-dioxoanthracen-1-yl)methanesulfonamide
CID 139789292

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione?
The IUPAC name of 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione (CID 142876904) is 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione is Nc1ccc(Nc2ccc(CCO)cc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione?
The InChIKey is PPEWHDHWLAZZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c23-17-9-10-18(24-14-7-5-13(6-8-14)11-12-25)20-19(17)21(26)15-3-1-2-4-16(15)22(20)27/h1-10,24-25H,11-12,23H2.
What are the key properties of 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione?
1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione has a molecular weight of 358.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione is sourced from PubChem (CID 142876904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).