2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid

C18H21NO2 — CID 60993922

IUPAC2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid
SMILESCCC(Nc1cccc(C)c1)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO2/c1-4-18(17(20)21,15-10-8-13(2)9-11-15)19-16-7-5-6-14(3)12-16/h5-12,19H,4H2,1-3H3,(H,20,21)
InChIKeySOEFPRWNGBNTDA-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.11
Rot. Bonds5

About 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid

2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid (PubChem CID 60993922) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid
PubChem CID60993922
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid
SMILESCCC(Nc1cccc(C)c1)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO2/c1-4-18(17(20)21,15-10-8-13(2)9-11-15)19-16-7-5-6-14(3)12-16/h5-12,19H,4H2,1-3H3,(H,20,21)
InChIKeySOEFPRWNGBNTDA-UHFFFAOYSA-N
XLogP4.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid
CID 60991671
2-anilino-2-(4-methylphenyl)butanamide
CID 60996158
2-(3,4-dimethylphenyl)-2-(3-methylanilino)propanoic acid
CID 60993781
3-methoxy-2-(4-methylanilino)-2-phenylpropanoic acid
CID 103464838
2-methyl-2-(3-methylanilino)nonanoic acid
CID 60994073
1-(3-methylanilino)ethane-1,1-diol
CID 54318921
2-(3-chloroanilino)-2-(4-chlorophenyl)butanamide
CID 60996840
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
methyl 2-anilino-2-(4-fluorophenyl)butanoate
CID 60992178
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256
2-(2-bromophenyl)-2-(3-methylanilino)propanoic acid
CID 60994633

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid?
The IUPAC name of 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid (CID 60993922) is 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid?
The canonical SMILES for 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid is CCC(Nc1cccc(C)c1)(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid?
The InChIKey is SOEFPRWNGBNTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-4-18(17(20)21,15-10-8-13(2)9-11-15)19-16-7-5-6-14(3)12-16/h5-12,19H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid?
2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 60993922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).