1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione

C19H18BrClN2O3 — CID 21452776

IUPAC1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione
SMILESCC(COCCCl)Nc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18BrClN2O3/c1-10(9-26-7-6-21)23-14-8-13(20)17(22)16-15(14)18(24)11-4-2-3-5-12(11)19(16)25/h2-5,8,10,23H,6-7,9,22H2,1H3
InChIKeyXVHODOMUDJFIQF-UHFFFAOYSA-N
MW437.72 g/mol
LogP3.86
Rot. Bonds6

About 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione

1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione (PubChem CID 21452776) has the molecular formula C19H18BrClN2O3 and a molecular weight of 437.72 g/mol. Its IUPAC name is 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione
PubChem CID21452776
Molecular FormulaC19H18BrClN2O3
Molecular Weight437.72 g/mol
Exact Mass436.02
IUPAC Name1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione
SMILESCC(COCCCl)Nc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18BrClN2O3/c1-10(9-26-7-6-21)23-14-8-13(20)17(22)16-15(14)18(24)11-4-2-3-5-12(11)19(16)25/h2-5,8,10,23H,6-7,9,22H2,1H3
InChIKeyXVHODOMUDJFIQF-UHFFFAOYSA-N
XLogP3.86
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.72
LogP ≤ 53.86
H-Bond Donors ≤ 52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione?
The IUPAC name of 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione (CID 21452776) is 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione is CC(COCCCl)Nc1cc(Br)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione?
The InChIKey is XVHODOMUDJFIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O3/c1-10(9-26-7-6-21)23-14-8-13(20)17(22)16-15(14)18(24)11-4-2-3-5-12(11)19(16)25/h2-5,8,10,23H,6-7,9,22H2,1H3.
What are the key properties of 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione?
1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione has a molecular weight of 437.72 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-bromo-4-[1-(2-chloroethoxy)propan-2-ylamino]anthracene-9,10-dione is sourced from PubChem (CID 21452776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).