3-(2-methyl-5-propan-2-ylanilino)propanoic acid

C13H19NO2 — CID 82494306

IUPAC3-(2-methyl-5-propan-2-ylanilino)propanoic acid
SMILESCc1ccc(C(C)C)cc1NCCC(=O)O
InChIInChI=1S/C13H19NO2/c1-9(2)11-5-4-10(3)12(8-11)14-7-6-13(15)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyQWORMEAVYHLYGK-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.01
Rot. Bonds5

About 3-(2-methyl-5-propan-2-ylanilino)propanoic acid

3-(2-methyl-5-propan-2-ylanilino)propanoic acid (PubChem CID 82494306) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2-methyl-5-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-5-propan-2-ylanilino)propanoic acid
PubChem CID82494306
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(2-methyl-5-propan-2-ylanilino)propanoic acid
SMILESCc1ccc(C(C)C)cc1NCCC(=O)O
InChIInChI=1S/C13H19NO2/c1-9(2)11-5-4-10(3)12(8-11)14-7-6-13(15)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyQWORMEAVYHLYGK-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-methyl-5-propan-2-ylanilino)pentan-2-one
CID 115236245
2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid
CID 115220542
5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid
CID 115163810
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
1-amino-3-(2-methyl-5-propan-2-ylanilino)propan-2-ol
CID 115121142
4-methyl-1-N-(2-methyl-5-propan-2-ylphenyl)pentane-1,4-diamine
CID 115205162
3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid
CID 115052613
3-hydroxy-3-(2-methyl-5-propan-2-ylphenyl)butanoic acid
CID 82476446
N-(2-methyl-5-propan-2-ylphenyl)octanamide
CID 4069709
2-[(2-methyl-5-propan-2-ylanilino)methyl]butan-1-ol
CID 115250545

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(2-methyl-5-propan-2-ylanilino)propanoic acid (CID 82494306) is 3-(2-methyl-5-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(2-methyl-5-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(2-methyl-5-propan-2-ylanilino)propanoic acid is Cc1ccc(C(C)C)cc1NCCC(=O)O.
What is the InChIKey of 3-(2-methyl-5-propan-2-ylanilino)propanoic acid?
The InChIKey is QWORMEAVYHLYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)11-5-4-10(3)12(8-11)14-7-6-13(15)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-methyl-5-propan-2-ylanilino)propanoic acid?
3-(2-methyl-5-propan-2-ylanilino)propanoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 82494306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).