3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one

C17H17Cl3N2O2 — CID 57124803

IUPAC3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one
SMILESCN(CC(=O)C(N)C(O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H17Cl3N2O2/c1-22(12-5-2-10(18)3-6-12)9-15(23)16(21)17(24)13-7-4-11(19)8-14(13)20/h2-8,16-17,24H,9,21H2,1H3
InChIKeyYCWOXEDHJWRADD-UHFFFAOYSA-N
MW387.69 g/mol
LogP3.71
Rot. Bonds6

About 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one

3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one (PubChem CID 57124803) has the molecular formula C17H17Cl3N2O2 and a molecular weight of 387.69 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one
PubChem CID57124803
Molecular FormulaC17H17Cl3N2O2
Molecular Weight387.69 g/mol
Exact Mass386.04
IUPAC Name3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one
SMILESCN(CC(=O)C(N)C(O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H17Cl3N2O2/c1-22(12-5-2-10(18)3-6-12)9-15(23)16(21)17(24)13-7-4-11(19)8-14(13)20/h2-8,16-17,24H,9,21H2,1H3
InChIKeyYCWOXEDHJWRADD-UHFFFAOYSA-N
XLogP3.71
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.69
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one?
The IUPAC name of 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one (CID 57124803) is 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one is CN(CC(=O)C(N)C(O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one?
The InChIKey is YCWOXEDHJWRADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N2O2/c1-22(12-5-2-10(18)3-6-12)9-15(23)16(21)17(24)13-7-4-11(19)8-14(13)20/h2-8,16-17,24H,9,21H2,1H3.
What are the key properties of 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one?
3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one has a molecular weight of 387.69 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one is sourced from PubChem (CID 57124803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).