5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine

C20H19Cl2NO — CID 23847350

IUPAC5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine
SMILESCN(c1ccccc1)C12CCCCC1=Cc1cc(Cl)cc(Cl)c1O2
InChIInChI=1S/C20H19Cl2NO/c1-23(17-8-3-2-4-9-17)20-10-6-5-7-15(20)11-14-12-16(21)13-18(22)19(14)24-20/h2-4,8-9,11-13H,5-7,10H2,1H3
InChIKeyGBSQFRNBICTMPU-UHFFFAOYSA-N
MW360.28 g/mol
LogP6.18
Rot. Bonds2

About 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine

5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine (PubChem CID 23847350) has the molecular formula C20H19Cl2NO and a molecular weight of 360.28 g/mol. Its IUPAC name is 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine.

Molecular Properties

Compound Name5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine
PubChem CID23847350
Molecular FormulaC20H19Cl2NO
Molecular Weight360.28 g/mol
Exact Mass359.08
IUPAC Name5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine
SMILESCN(c1ccccc1)C12CCCCC1=Cc1cc(Cl)cc(Cl)c1O2
InChIInChI=1S/C20H19Cl2NO/c1-23(17-8-3-2-4-9-17)20-10-6-5-7-15(20)11-14-12-16(21)13-18(22)19(14)24-20/h2-4,8-9,11-13H,5-7,10H2,1H3
InChIKeyGBSQFRNBICTMPU-UHFFFAOYSA-N
XLogP6.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine?
The IUPAC name of 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine (CID 23847350) is 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine.
What is the SMILES notation for 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine?
The canonical SMILES for 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine is CN(c1ccccc1)C12CCCCC1=Cc1cc(Cl)cc(Cl)c1O2.
What is the InChIKey of 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine?
The InChIKey is GBSQFRNBICTMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO/c1-23(17-8-3-2-4-9-17)20-10-6-5-7-15(20)11-14-12-16(21)13-18(22)19(14)24-20/h2-4,8-9,11-13H,5-7,10H2,1H3.
What are the key properties of 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine?
5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine has a molecular weight of 360.28 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine is sourced from PubChem (CID 23847350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).