3-[4-(benzylamino)phenyl]-2-methylpropanoic acid

C17H19NO2 — CID 54156603

IUPAC3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H19NO2/c1-13(17(19)20)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15/h2-10,13,18H,11-12H2,1H3,(H,19,20)
InChIKeyOLMVXHPZPIEYEJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.56
Rot. Bonds6

About 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid

3-[4-(benzylamino)phenyl]-2-methylpropanoic acid (PubChem CID 54156603) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
PubChem CID54156603
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H19NO2/c1-13(17(19)20)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15/h2-10,13,18H,11-12H2,1H3,(H,19,20)
InChIKeyOLMVXHPZPIEYEJ-UHFFFAOYSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
CID 59773787
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166237744
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166253435
3-[4-[(methoxyamino)methyl]phenyl]-2-methylpropanoic acid
CID 90304871
2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
2-[4-[(4-fluoroanilino)methyl]phenyl]propanoic acid
CID 103234523

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid (CID 54156603) is 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is OLMVXHPZPIEYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13(17(19)20)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15/h2-10,13,18H,11-12H2,1H3,(H,19,20).
What are the key properties of 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid?
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 54156603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).