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

C19H23NO2 — CID 82317290

IUPAC3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(N(CCC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C19H23NO2/c1-15(2)17-8-10-18(11-9-17)20(13-12-19(21)22)14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,21,22)
InChIKeyPTBUBIMPDSDOJT-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.29
Rot. Bonds7

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

3-(N-benzyl-4-propan-2-ylanilino)propanoic acid (PubChem CID 82317290) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
PubChem CID82317290
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1ccc(N(CCC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C19H23NO2/c1-15(2)17-8-10-18(11-9-17)20(13-12-19(21)22)14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,21,22)
InChIKeyPTBUBIMPDSDOJT-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
CID 82318132
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
3-(N-formyl-4-propan-2-ylanilino)propanoic acid
CID 20848643
N,N-dibenzyl-4-propan-2-ylbenzamide
CID 5101447
3-(N-benzylanilino)-N,N-diethylpropanamide
CID 109030661
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
3-[benzyl(ethoxy)amino]propanoic acid
CID 150666636
methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
CID 42698000
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
3-[benzyl-(1-hydroxy-3-methylbutan-2-yl)amino]propanoic acid
CID 119146511
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid (CID 82317290) is 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid is CC(C)c1ccc(N(CCC(=O)O)Cc2ccccc2)cc1.
What is the InChIKey of 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid?
The InChIKey is PTBUBIMPDSDOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-15(2)17-8-10-18(11-9-17)20(13-12-19(21)22)14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,21,22).
What are the key properties of 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid?
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzyl-4-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 82317290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).