1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione

C22H24BrNO2 — CID 89487467

IUPAC1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione
SMILESCCCCC(CC)CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24BrNO2/c1-3-5-8-14(4-2)13-24-18-12-11-17(23)19-20(18)22(26)16-10-7-6-9-15(16)21(19)25/h6-7,9-12,14,24H,3-5,8,13H2,1-2H3
InChIKeyGITSJWCHNMHFJB-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.85
Rot. Bonds7

About 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione

1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione (PubChem CID 89487467) has the molecular formula C22H24BrNO2 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione
PubChem CID89487467
Molecular FormulaC22H24BrNO2
Molecular Weight414.34 g/mol
Exact Mass413.10
IUPAC Name1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione
SMILESCCCCC(CC)CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H24BrNO2/c1-3-5-8-14(4-2)13-24-18-12-11-17(23)19-20(18)22(26)16-10-7-6-9-15(16)21(19)25/h6-7,9-12,14,24H,3-5,8,13H2,1-2H3
InChIKeyGITSJWCHNMHFJB-UHFFFAOYSA-N
XLogP5.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(8-ethyldodecan-6-ylamino)anthracene-9,10-dione
CID 67821962
3-bromo-N-(2-ethylhexyl)-2-methylaniline
CID 107633893
4-bromo-1-N-(2-ethylhexyl)benzene-1,2-diamine
CID 107819769
4-bromo-2-chloro-N-(2-ethylhexyl)aniline
CID 63489227
2-bromo-6-(2-ethylhexylamino)benzoic acid
CID 107818214
2-bromo-N-(2-ethylhexyl)-4-(trifluoromethyl)aniline
CID 107816448
4-bromo-2-N-(2-ethylhexyl)benzene-1,2-diamine
CID 114004564
5-amino-2-(2-ethylhexylamino)benzenesulfonamide
CID 107819806
2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione
CID 54531572
2-bromo-N-[(2S)-2-ethylhexyl]benzamide
CID 2287218
N-(2-ethylhexyl)-2,3-difluoroaniline
CID 63490651
N-(2-ethylhexyl)-2-(methoxymethyl)aniline
CID 63491201

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione?
The IUPAC name of 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione (CID 89487467) is 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione?
The canonical SMILES for 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione is CCCCC(CC)CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione?
The InChIKey is GITSJWCHNMHFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO2/c1-3-5-8-14(4-2)13-24-18-12-11-17(23)19-20(18)22(26)16-10-7-6-9-15(16)21(19)25/h6-7,9-12,14,24H,3-5,8,13H2,1-2H3.
What are the key properties of 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione?
1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione has a molecular weight of 414.34 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-ethylhexylamino)anthracene-9,10-dione is sourced from PubChem (CID 89487467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).