2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid

C18H21NO2 — CID 18628812

IUPAC2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cccc(-c2ccc(N)cc2)c1
InChIInChI=1S/C18H21NO2/c1-12(2)10-17(18(20)21)15-5-3-4-14(11-15)13-6-8-16(19)9-7-13/h3-9,11-12,17H,10,19H2,1-2H3,(H,20,21)
InChIKeyWSBQTESCAHFIQJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.15
Rot. Bonds5

About 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid

2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid (PubChem CID 18628812) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid
PubChem CID18628812
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cccc(-c2ccc(N)cc2)c1
InChIInChI=1S/C18H21NO2/c1-12(2)10-17(18(20)21)15-5-3-4-14(11-15)13-6-8-16(19)9-7-13/h3-9,11-12,17H,10,19H2,1-2H3,(H,20,21)
InChIKeyWSBQTESCAHFIQJ-UHFFFAOYSA-N
XLogP4.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid (CID 18628812) is 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cccc(-c2ccc(N)cc2)c1.
What is the InChIKey of 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid?
The InChIKey is WSBQTESCAHFIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12(2)10-17(18(20)21)15-5-3-4-14(11-15)13-6-8-16(19)9-7-13/h3-9,11-12,17H,10,19H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid?
2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 18628812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).