4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid

C19H21NO3 — CID 23549316

IUPAC4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(-c2ccc(C(=O)CC(C)(C)C(=O)O)cc2)ccc1N
InChIInChI=1S/C19H21NO3/c1-12-10-15(8-9-16(12)20)13-4-6-14(7-5-13)17(21)11-19(2,3)18(22)23/h4-10H,11,20H2,1-3H3,(H,22,23)
InChIKeyXFNUSYKKBXGXRG-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.93
Rot. Bonds5

About 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid

4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 23549316) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID23549316
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(-c2ccc(C(=O)CC(C)(C)C(=O)O)cc2)ccc1N
InChIInChI=1S/C19H21NO3/c1-12-10-15(8-9-16(12)20)13-4-6-14(7-5-13)17(21)11-19(2,3)18(22)23/h4-10H,11,20H2,1-3H3,(H,22,23)
InChIKeyXFNUSYKKBXGXRG-UHFFFAOYSA-N
XLogP3.93
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-methylphenyl)benzoic acid
CID 23005198
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794
4-[4-(4-amino-3-methylphenyl)phenyl]-2-methylaniline
CID 57313034
2-amino-5-(4-amino-3-methylphenyl)benzoic acid
CID 143962907
4-(4-hydroxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 19884804
(4-amino-3-methylphenyl)-(4-phenylphenyl)methanone
CID 91678510
4-[4-[4-[(3,4-dimethylphenyl)carbamoylamino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 11983438
4-(4-acetamidophenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298256
4-[4-[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 143314142
4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727213
4-(4-amino-3-methylphenyl)-2-methylaniline;formaldehyde
CID 165129640
2-methyl-4-(4-methylphenyl)aniline
CID 23005184

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid (CID 23549316) is 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid is Cc1cc(-c2ccc(C(=O)CC(C)(C)C(=O)O)cc2)ccc1N.
What is the InChIKey of 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is XFNUSYKKBXGXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-10-15(8-9-16(12)20)13-4-6-14(7-5-13)17(21)11-19(2,3)18(22)23/h4-10H,11,20H2,1-3H3,(H,22,23).
What are the key properties of 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 23549316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).