4-amino-2-(2-phenylethyl)benzoic acid

C15H15NO2 — CID 66690543

IUPAC4-amino-2-(2-phenylethyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(CCc2ccccc2)c1
InChIInChI=1S/C15H15NO2/c16-13-8-9-14(15(17)18)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7,16H2,(H,17,18)
InChIKeyPQNAJDLNXSTWDN-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.75
Rot. Bonds4

About 4-amino-2-(2-phenylethyl)benzoic acid

4-amino-2-(2-phenylethyl)benzoic acid (PubChem CID 66690543) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-amino-2-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2-phenylethyl)benzoic acid
PubChem CID66690543
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name4-amino-2-(2-phenylethyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(CCc2ccccc2)c1
InChIInChI=1S/C15H15NO2/c16-13-8-9-14(15(17)18)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7,16H2,(H,17,18)
InChIKeyPQNAJDLNXSTWDN-UHFFFAOYSA-N
XLogP2.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(chloromethyl)benzoic acid
CID 18504952
4-amino-2-hexadecylbenzoic acid
CID 167455079
4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174561406
methyl 5-amino-2-(2-phenylethyl)benzoate
CID 22321866
4-(2-phenylethyl)benzene-1,3-diamine;dihydrochloride
CID 68567088
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
2-(2-phenylethyl)perylene-3,4,9,10-tetracarboxylic acid
CID 175483573
4-(methylamino)-2-(2-phenylethyl)benzamide
CID 143158276
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
2-[2-(4-bromophenyl)ethyl]benzoic acid
CID 11449587

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-phenylethyl)benzoic acid?
The IUPAC name of 4-amino-2-(2-phenylethyl)benzoic acid (CID 66690543) is 4-amino-2-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 4-amino-2-(2-phenylethyl)benzoic acid?
The canonical SMILES for 4-amino-2-(2-phenylethyl)benzoic acid is Nc1ccc(C(=O)O)c(CCc2ccccc2)c1.
What is the InChIKey of 4-amino-2-(2-phenylethyl)benzoic acid?
The InChIKey is PQNAJDLNXSTWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c16-13-8-9-14(15(17)18)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7,16H2,(H,17,18).
What are the key properties of 4-amino-2-(2-phenylethyl)benzoic acid?
4-amino-2-(2-phenylethyl)benzoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 66690543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).