3-(2-phenylethylamino)benzoic acid

C15H15NO2 — CID 43139401

IUPAC3-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCCc2ccccc2)c1
InChIInChI=1S/C15H15NO2/c17-15(18)13-7-4-8-14(11-13)16-10-9-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2,(H,17,18)
InChIKeyWVYMVAUOUBLFJH-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.04
Rot. Bonds5

About 3-(2-phenylethylamino)benzoic acid

3-(2-phenylethylamino)benzoic acid (PubChem CID 43139401) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(2-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name3-(2-phenylethylamino)benzoic acid
PubChem CID43139401
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name3-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cccc(NCCc2ccccc2)c1
InChIInChI=1S/C15H15NO2/c17-15(18)13-7-4-8-14(11-13)16-10-9-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2,(H,17,18)
InChIKeyWVYMVAUOUBLFJH-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
1-[3-(2-phenylethylamino)phenyl]propan-2-one
CID 69386114
3-(2-phenylethylamino)phenol
CID 28722392
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11581243
3-(2-pyridin-4-ylethylamino)benzamide
CID 107811285
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate
CID 121298312
3-[2-(cyclopenten-1-yl)ethylamino]benzoic acid
CID 106178566
3-(2-methylsulfinylethylamino)benzoic acid
CID 102823367

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylamino)benzoic acid?
The IUPAC name of 3-(2-phenylethylamino)benzoic acid (CID 43139401) is 3-(2-phenylethylamino)benzoic acid.
What is the SMILES notation for 3-(2-phenylethylamino)benzoic acid?
The canonical SMILES for 3-(2-phenylethylamino)benzoic acid is O=C(O)c1cccc(NCCc2ccccc2)c1.
What is the InChIKey of 3-(2-phenylethylamino)benzoic acid?
The InChIKey is WVYMVAUOUBLFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c17-15(18)13-7-4-8-14(11-13)16-10-9-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2,(H,17,18).
What are the key properties of 3-(2-phenylethylamino)benzoic acid?
3-(2-phenylethylamino)benzoic acid has a molecular weight of 241.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylamino)benzoic acid is sourced from PubChem (CID 43139401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).