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

C17H18Cl2N2O2 — CID 56983497

IUPAC3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one
SMILESCN(CC(=O)C(N)C(O)c1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H18Cl2N2O2/c1-21(12-8-6-11(18)7-9-12)10-15(22)16(20)17(23)13-4-2-3-5-14(13)19/h2-9,16-17,23H,10,20H2,1H3
InChIKeyYJLNHYCOJSJBIM-UHFFFAOYSA-N
MW353.25 g/mol
LogP3.06
Rot. Bonds6

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

3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one (PubChem CID 56983497) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one
PubChem CID56983497
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Name3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one
SMILESCN(CC(=O)C(N)C(O)c1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H18Cl2N2O2/c1-21(12-8-6-11(18)7-9-12)10-15(22)16(20)17(23)13-4-2-3-5-14(13)19/h2-9,16-17,23H,10,20H2,1H3
InChIKeyYJLNHYCOJSJBIM-UHFFFAOYSA-N
XLogP3.06
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-chloro-N-methylanilino)-4-(2,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 57124803
2-amino-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 66206959
4-amino-4-(2-chlorophenyl)butan-2-one
CID 134204644
2-amino-2-(2-chlorophenyl)-N,N-dimethylacetamide
CID 83533893
3-amino-1-(2-chlorophenyl)-2-methylpropan-1-ol
CID 60734098
(1S,2R)-1-(2-chlorophenyl)propane-1,2-diol
CID 66634039
(2S)-2-amino-N-[1-(2-chlorophenyl)ethyl]-3-methylpentanamide
CID 61258252
3-amino-2-(2-chlorophenyl)-1-(4-chlorophenyl)propan-1-ol
CID 65184960
1-(2-chlorophenyl)propane-1,2-diol;ethane
CID 144705754
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(N-methylanilino)acetamide
CID 8689218
4-amino-2-(2-chlorophenyl)-N,N-diethylbutanamide
CID 112517449
(2R)-2-amino-N-[1-(2-chlorophenyl)ethyl]-N,4-dimethylpentanamide
CID 104903057

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one?
The IUPAC name of 3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one (CID 56983497) is 3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one is CN(CC(=O)C(N)C(O)c1ccccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one?
The InChIKey is YJLNHYCOJSJBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2/c1-21(12-8-6-11(18)7-9-12)10-15(22)16(20)17(23)13-4-2-3-5-14(13)19/h2-9,16-17,23H,10,20H2,1H3.
What are the key properties of 3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one?
3-amino-1-(4-chloro-N-methylanilino)-4-(2-chlorophenyl)-4-hydroxybutan-2-one has a molecular weight of 353.25 g/mol, XLogP of 3.06, 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-chlorophenyl)-4-hydroxybutan-2-one is sourced from PubChem (CID 56983497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).