2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione

C46H39BrN2O8 — CID 163912926

IUPAC2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione
SMILESCOc1ccc(Br)c2c1C(=O)c1ccccc1C2=O.COc1ccc(Nc2ccc(CCO)cc2)c2c1C(=O)c1ccccc1C2=O.Nc1ccc(CCO)cc1
InChIInChI=1S/C23H19NO4.C15H9BrO3.C8H11NO/c1-28-19-11-10-18(24-15-8-6-14(7-9-15)12-13-25)20-21(19)23(27)17-5-3-2-4-16(17)22(20)26;1-19-11-7-6-10(16)12-13(11)15(18)9-5-3-2-4-8(9)14(12)17;9-8-3-1-7(2-4-8)5-6-10/h2-11,24-25H,12-13H2,1H3;2-7H,1H3;1-4,10H,5-6,9H2
InChIKeyQTSVXFSBTYXDFE-UHFFFAOYSA-N
MW827.73 g/mol
LogP7.79
Rot. Bonds8

About 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione

2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione (PubChem CID 163912926) has the molecular formula C46H39BrN2O8 and a molecular weight of 827.73 g/mol. Its IUPAC name is 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione
PubChem CID163912926
Molecular FormulaC46H39BrN2O8
Molecular Weight827.73 g/mol
Exact Mass826.19
IUPAC Name2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione
SMILESCOc1ccc(Br)c2c1C(=O)c1ccccc1C2=O.COc1ccc(Nc2ccc(CCO)cc2)c2c1C(=O)c1ccccc1C2=O.Nc1ccc(CCO)cc1
InChIInChI=1S/C23H19NO4.C15H9BrO3.C8H11NO/c1-28-19-11-10-18(24-15-8-6-14(7-9-15)12-13-25)20-21(19)23(27)17-5-3-2-4-16(17)22(20)26;1-19-11-7-6-10(16)12-13(11)15(18)9-5-3-2-4-8(9)14(12)17;9-8-3-1-7(2-4-8)5-6-10/h2-11,24-25H,12-13H2,1H3;2-7H,1H3;1-4,10H,5-6,9H2
InChIKeyQTSVXFSBTYXDFE-UHFFFAOYSA-N
XLogP7.79
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.73
LogP ≤ 57.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 142876904
CID 157497888
CID 157497888
2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione
CID 163983045
sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 71625384
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
N-[2-[(4-methoxy-9,10-dioxoanthracen-1-yl)amino]ethyl]acetamide
CID 13380581
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid
CID 16833215
2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate;2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[12,13-dihexyl-24-[2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethoxycarbonylamino]tetracosyl]carbamate;2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl 2-tetradecyloctadecanoate;1-hydroxy-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 161180921

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione?
The IUPAC name of 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione (CID 163912926) is 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione.
What is the SMILES notation for 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione?
The canonical SMILES for 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione is COc1ccc(Br)c2c1C(=O)c1ccccc1C2=O.COc1ccc(Nc2ccc(CCO)cc2)c2c1C(=O)c1ccccc1C2=O.Nc1ccc(CCO)cc1.
What is the InChIKey of 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione?
The InChIKey is QTSVXFSBTYXDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4.C15H9BrO3.C8H11NO/c1-28-19-11-10-18(24-15-8-6-14(7-9-15)12-13-25)20-21(19)23(27)17-5-3-2-4-16(17)22(20)26;1-19-11-7-6-10(16)12-13(11)15(18)9-5-3-2-4-8(9)14(12)17;9-8-3-1-7(2-4-8)5-6-10/h2-11,24-25H,12-13H2,1H3;2-7H,1H3;1-4,10H,5-6,9H2.
What are the key properties of 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione?
2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione has a molecular weight of 827.73 g/mol, XLogP of 7.79, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione is sourced from PubChem (CID 163912926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).