4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one

C18H21NO — CID 116605365

IUPAC4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
SMILESCc1cc(C)cc(CC(=O)CCc2ccc(N)cc2)c1
InChIInChI=1S/C18H21NO/c1-13-9-14(2)11-16(10-13)12-18(20)8-5-15-3-6-17(19)7-4-15/h3-4,6-7,9-11H,5,8,12,19H2,1-2H3
InChIKeyFNCUMICVZBGYRC-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.63
Rot. Bonds5

About 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one

4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one (PubChem CID 116605365) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
PubChem CID116605365
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
SMILESCc1cc(C)cc(CC(=O)CCc2ccc(N)cc2)c1
InChIInChI=1S/C18H21NO/c1-13-9-14(2)11-16(10-13)12-18(20)8-5-15-3-6-17(19)7-4-15/h3-4,6-7,9-11H,5,8,12,19H2,1-2H3
InChIKeyFNCUMICVZBGYRC-UHFFFAOYSA-N
XLogP3.63
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)hexan-3-one
CID 116605405
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
CID 116605563
4-(4-aminophenyl)-1-(2-fluorophenyl)butan-2-one
CID 116605498
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593
1-(4-aminophenyl)hex-5-yn-3-one
CID 116605362
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
1-(4-aminophenyl)nonan-3-one
CID 116605500
4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one
CID 116605460
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one?
The IUPAC name of 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one (CID 116605365) is 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one.
What is the SMILES notation for 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one?
The canonical SMILES for 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one is Cc1cc(C)cc(CC(=O)CCc2ccc(N)cc2)c1.
What is the InChIKey of 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one?
The InChIKey is FNCUMICVZBGYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-13-9-14(2)11-16(10-13)12-18(20)8-5-15-3-6-17(19)7-4-15/h3-4,6-7,9-11H,5,8,12,19H2,1-2H3.
What are the key properties of 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one?
4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one has a molecular weight of 267.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one is sourced from PubChem (CID 116605365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).