1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione

C24H20ClNO2 — CID 54458097

IUPAC1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione
SMILESCC(C)C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1Cl
InChIInChI=1S/C24H20ClNO2/c1-14(2)22(17-10-5-6-12-19(17)25)26-20-13-7-11-18-21(20)24(28)16-9-4-3-8-15(16)23(18)27/h3-14,22,26H,1-2H3
InChIKeyWZPUBLVMYSZQML-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.92
Rot. Bonds4

About 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione

1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione (PubChem CID 54458097) has the molecular formula C24H20ClNO2 and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione
PubChem CID54458097
Molecular FormulaC24H20ClNO2
Molecular Weight389.88 g/mol
Exact Mass389.12
IUPAC Name1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione
SMILESCC(C)C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1Cl
InChIInChI=1S/C24H20ClNO2/c1-14(2)22(17-10-5-6-12-19(17)25)26-20-13-7-11-18-21(20)24(28)16-9-4-3-8-15(16)23(18)27/h3-14,22,26H,1-2H3
InChIKeyWZPUBLVMYSZQML-UHFFFAOYSA-N
XLogP5.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.92
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-(1-aminoethylamino)anthracene-9,10-dione
CID 150877100
1-(1-bromoethyl)anthracene-9,10-dione
CID 23511068
1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione
CID 140512517
N-(9,10-dioxoanthracen-1-yl)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131839
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
7-chloro-1-(methylamino)anthracene-9,10-dione
CID 71399366
1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione
CID 10022257
2-[(2-chlorophenyl)methyl-methylamino]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 9057937
1-(dibromomethyl)anthracene-9,10-dione
CID 13270884
methyl 2-chloro-2-(9,10-dioxoanthracen-1-yl)acetate
CID 13270885
(9,10-dioxoanthracen-1-yl)thiourea
CID 82030669

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione?
The IUPAC name of 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione (CID 54458097) is 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione?
The canonical SMILES for 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione is CC(C)C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1Cl.
What is the InChIKey of 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione?
The InChIKey is WZPUBLVMYSZQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO2/c1-14(2)22(17-10-5-6-12-19(17)25)26-20-13-7-11-18-21(20)24(28)16-9-4-3-8-15(16)23(18)27/h3-14,22,26H,1-2H3.
What are the key properties of 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione?
1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione has a molecular weight of 389.88 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chlorophenyl)-2-methylpropyl]amino]anthracene-9,10-dione is sourced from PubChem (CID 54458097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).