3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid

C21H20N2O2 — CID 68769332

IUPAC3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid
SMILESNc1ccc(-c2ccc(Nc3cccc(CCC(=O)O)c3)cc2)cc1
InChIInChI=1S/C21H20N2O2/c22-18-9-5-16(6-10-18)17-7-11-19(12-8-17)23-20-3-1-2-15(14-20)4-13-21(24)25/h1-3,5-12,14,23H,4,13,22H2,(H,24,25)
InChIKeyBIRBRUSPYORMJD-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.70
Rot. Bonds6

About 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid

3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid (PubChem CID 68769332) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid
PubChem CID68769332
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid
SMILESNc1ccc(-c2ccc(Nc3cccc(CCC(=O)O)c3)cc2)cc1
InChIInChI=1S/C21H20N2O2/c22-18-9-5-16(6-10-18)17-7-11-19(12-8-17)23-20-3-1-2-15(14-20)4-13-21(24)25/h1-3,5-12,14,23H,4,13,22H2,(H,24,25)
InChIKeyBIRBRUSPYORMJD-UHFFFAOYSA-N
XLogP4.70
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methylanilino)phenyl]acetic acid
CID 155290701
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
1-(4-aminophenyl)-3-[3-(2-hydroxyethyl)phenyl]urea
CID 66721682
3-[3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]phenyl]propanoic acid
CID 120613865
3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid
CID 115339509
1-[3-(4-aminoanilino)phenyl]ethanone
CID 82287829
3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
CID 115340495
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 115339180

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid (CID 68769332) is 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid is Nc1ccc(-c2ccc(Nc3cccc(CCC(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid?
The InChIKey is BIRBRUSPYORMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c22-18-9-5-16(6-10-18)17-7-11-19(12-8-17)23-20-3-1-2-15(14-20)4-13-21(24)25/h1-3,5-12,14,23H,4,13,22H2,(H,24,25).
What are the key properties of 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid?
3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid has a molecular weight of 332.40 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-aminophenyl)anilino]phenyl]propanoic acid is sourced from PubChem (CID 68769332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).