3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one

C18H21NO — CID 116612673

IUPAC3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CC(C)c2ccc(N)cc2)c(C)c1
InChIInChI=1S/C18H21NO/c1-12-4-9-17(14(3)10-12)18(20)11-13(2)15-5-7-16(19)8-6-15/h4-10,13H,11,19H2,1-3H3
InChIKeyJIHGJWMZTPWVNG-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.26
Rot. Bonds4

About 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one

3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one (PubChem CID 116612673) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one
PubChem CID116612673
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CC(C)c2ccc(N)cc2)c(C)c1
InChIInChI=1S/C18H21NO/c1-12-4-9-17(14(3)10-12)18(20)11-13(2)15-5-7-16(19)8-6-15/h4-10,13H,11,19H2,1-3H3
InChIKeyJIHGJWMZTPWVNG-UHFFFAOYSA-N
XLogP4.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.26
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

3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 116612864
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
3-(4-aminophenyl)-1-(2,3-difluoro-4-methylphenyl)butan-1-one
CID 107515017
1-(2,4-dimethylphenyl)-3,4,4-trimethylpentan-1-one
CID 55262245
3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116612828
3-(4-aminophenyl)-N-(2-hydroxy-5-methylphenyl)butanamide
CID 104502828
(2,4-dimethylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43337891
3-(4-aminophenyl)-1-(1,4-dimethylpyrazol-5-yl)butan-1-one
CID 112742466
3-amino-1-(2,4-dimethylphenyl)-5-methoxypentan-1-one
CID 103967332
3-(4-aminophenyl)-N-(5-bromo-2-methylphenyl)butanamide
CID 104502253
3-(4-aminophenyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 104502076
N-(4-butan-2-ylphenyl)-2,4-dimethylbenzamide
CID 4028729

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one (CID 116612673) is 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one is Cc1ccc(C(=O)CC(C)c2ccc(N)cc2)c(C)c1.
What is the InChIKey of 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one?
The InChIKey is JIHGJWMZTPWVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-12-4-9-17(14(3)10-12)18(20)11-13(2)15-5-7-16(19)8-6-15/h4-10,13H,11,19H2,1-3H3.
What are the key properties of 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one?
3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one has a molecular weight of 267.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one is sourced from PubChem (CID 116612673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).