1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone

C18H20ClNO — CID 116581887

IUPAC1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C18H20ClNO/c1-18(2,3)14-7-4-12(5-8-14)10-17(21)13-6-9-16(20)15(19)11-13/h4-9,11H,10,20H2,1-3H3
InChIKeyXWPYFJPYAXUOAA-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.65
Rot. Bonds3

About 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone

1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone (PubChem CID 116581887) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
PubChem CID116581887
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(N)c(Cl)c2)cc1
InChIInChI=1S/C18H20ClNO/c1-18(2,3)14-7-4-12(5-8-14)10-17(21)13-6-9-16(20)15(19)11-13/h4-9,11H,10,20H2,1-3H3
InChIKeyXWPYFJPYAXUOAA-UHFFFAOYSA-N
XLogP4.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 115566108
1-(4-amino-3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116581836
1-(4-amino-3-chlorophenyl)-2-thiophen-3-ylethanone
CID 116581909
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 115736609
1-(3-amino-4-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 116552334
1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 107944369
1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one
CID 116581916
1-(3-amino-4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116550965
1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)ethanone
CID 63194906
1-(2-amino-5-tert-butylphenyl)-2-phenylethanone
CID 83988014
4-[(4-tert-butylphenyl)methoxy]-2-chloroaniline
CID 63404633
1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116581918

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
The IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone (CID 116581887) is 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(CC(=O)c2ccc(N)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
The InChIKey is XWPYFJPYAXUOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-18(2,3)14-7-4-12(5-8-14)10-17(21)13-6-9-16(20)15(19)11-13/h4-9,11H,10,20H2,1-3H3.
What are the key properties of 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone?
1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone has a molecular weight of 301.82 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 116581887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).