3-(N-methyl-4-propan-2-ylanilino)propanoic acid

C13H19NO2 — CID 17244983

IUPAC3-(N-methyl-4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(N(C)CCC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-10(2)11-4-6-12(7-5-11)14(3)9-8-13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyAQJVQNZXPMOOBT-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.72
Rot. Bonds5

About 3-(N-methyl-4-propan-2-ylanilino)propanoic acid

3-(N-methyl-4-propan-2-ylanilino)propanoic acid (PubChem CID 17244983) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(N-methyl-4-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-methyl-4-propan-2-ylanilino)propanoic acid
PubChem CID17244983
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(N-methyl-4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(N(C)CCC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-10(2)11-4-6-12(7-5-11)14(3)9-8-13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16)
InChIKeyAQJVQNZXPMOOBT-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
3-(N-formyl-4-propan-2-ylanilino)propanoic acid
CID 20848643
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 115241080
3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
CID 82136248
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
methyl 2-(N-methyl-4-propan-2-ylanilino)acetate
CID 115232732
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
CID 119191219

Frequently Asked Questions

What is the IUPAC name of 3-(N-methyl-4-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(N-methyl-4-propan-2-ylanilino)propanoic acid (CID 17244983) is 3-(N-methyl-4-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(N-methyl-4-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(N-methyl-4-propan-2-ylanilino)propanoic acid is CC(C)c1ccc(N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-(N-methyl-4-propan-2-ylanilino)propanoic acid?
The InChIKey is AQJVQNZXPMOOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)11-4-6-12(7-5-11)14(3)9-8-13(15)16/h4-7,10H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-(N-methyl-4-propan-2-ylanilino)propanoic acid?
3-(N-methyl-4-propan-2-ylanilino)propanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methyl-4-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 17244983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).