2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid

C19H23NO2 — CID 82318350

IUPAC2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid
SMILESCc1ccc(N(CC(C)C(=O)O)C(C)c2ccccc2)cc1
InChIInChI=1S/C19H23NO2/c1-14-9-11-18(12-10-14)20(13-15(2)19(21)22)16(3)17-7-5-4-6-8-17/h4-12,15-16H,13H2,1-3H3,(H,21,22)
InChIKeyXYNHRCUZHLWGCK-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.28
Rot. Bonds6

About 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid

2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid (PubChem CID 82318350) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid
PubChem CID82318350
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid
SMILESCc1ccc(N(CC(C)C(=O)O)C(C)c2ccccc2)cc1
InChIInChI=1S/C19H23NO2/c1-14-9-11-18(12-10-14)20(13-15(2)19(21)22)16(3)17-7-5-4-6-8-17/h4-12,15-16H,13H2,1-3H3,(H,21,22)
InChIKeyXYNHRCUZHLWGCK-UHFFFAOYSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.28
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

2-methyl-3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82329010
2-methyl-3-[1-phenylethyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 82309949
3-[butan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
CID 82328455
4-methyl-N-[(1R)-1-phenylethyl]-N-[(1S)-1-phenylethyl]aniline
CID 50900534
3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318715
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82328907
4-methyl-N-(4-methylphenyl)-N-[1-(4-phenylphenyl)ethyl]aniline
CID 173154873
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid
CID 65059313
3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
CID 82328472

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid?
The IUPAC name of 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid (CID 82318350) is 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid is Cc1ccc(N(CC(C)C(=O)O)C(C)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid?
The InChIKey is XYNHRCUZHLWGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14-9-11-18(12-10-14)20(13-15(2)19(21)22)16(3)17-7-5-4-6-8-17/h4-12,15-16H,13H2,1-3H3,(H,21,22).
What are the key properties of 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid?
2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid is sourced from PubChem (CID 82318350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).