2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid

C15H23NO2 — CID 115220542

IUPAC2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid
SMILESCc1ccc(C(C)C)cc1NCCC(C)C(=O)O
InChIInChI=1S/C15H23NO2/c1-10(2)13-6-5-11(3)14(9-13)16-8-7-12(4)15(17)18/h5-6,9-10,12,16H,7-8H2,1-4H3,(H,17,18)
InChIKeySRGXAEDGLCWTJP-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.64
Rot. Bonds6

About 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid

2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid (PubChem CID 115220542) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid
PubChem CID115220542
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid
SMILESCc1ccc(C(C)C)cc1NCCC(C)C(=O)O
InChIInChI=1S/C15H23NO2/c1-10(2)13-6-5-11(3)14(9-13)16-8-7-12(4)15(17)18/h5-6,9-10,12,16H,7-8H2,1-4H3,(H,17,18)
InChIKeySRGXAEDGLCWTJP-UHFFFAOYSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methyl-5-propan-2-ylanilino)propanoic acid
CID 82494306
4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
CID 115220531
2-methyl-4-(2,4,5-trimethylanilino)butanoic acid
CID 115220532
5-(2-methyl-5-propan-2-ylanilino)pentan-2-one
CID 115236245
N,N-dimethyl-2-(2-methyl-5-propan-2-ylanilino)acetamide
CID 82496447
1-[(2-methyl-5-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242747
N-(2-methyl-5-propan-2-ylphenyl)-2-sulfanylacetamide
CID 21131547
2-methyl-4-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 80539325
4-methyl-1-N-(2-methyl-5-propan-2-ylphenyl)pentane-1,4-diamine
CID 115205162
2-methyl-4-(naphthalen-1-ylamino)butanoic acid
CID 115220580
1-amino-3-(2-methyl-5-propan-2-ylanilino)propan-2-ol
CID 115121142
5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid
CID 115163810

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid?
The IUPAC name of 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid (CID 115220542) is 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid is Cc1ccc(C(C)C)cc1NCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid?
The InChIKey is SRGXAEDGLCWTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10(2)13-6-5-11(3)14(9-13)16-8-7-12(4)15(17)18/h5-6,9-10,12,16H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid?
2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 115220542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).