4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid

C18H21NO3 — CID 10108768

IUPAC4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid
SMILESCC(Cc1ccc(C(=O)O)cc1)NCC(O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(11-14-7-9-16(10-8-14)18(21)22)19-12-17(20)15-5-3-2-4-6-15/h2-10,13,17,19-20H,11-12H2,1H3,(H,21,22)
InChIKeyLUPJXXHWXBKHOO-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.64
Rot. Bonds7

About 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid

4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid (PubChem CID 10108768) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid
PubChem CID10108768
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid
SMILESCC(Cc1ccc(C(=O)O)cc1)NCC(O)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(11-14-7-9-16(10-8-14)18(21)22)19-12-17(20)15-5-3-2-4-6-15/h2-10,13,17,19-20H,11-12H2,1H3,(H,21,22)
InChIKeyLUPJXXHWXBKHOO-UHFFFAOYSA-N
XLogP2.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid?
The IUPAC name of 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid (CID 10108768) is 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid is CC(Cc1ccc(C(=O)O)cc1)NCC(O)c1ccccc1.
What is the InChIKey of 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid?
The InChIKey is LUPJXXHWXBKHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13(11-14-7-9-16(10-8-14)18(21)22)19-12-17(20)15-5-3-2-4-6-15/h2-10,13,17,19-20H,11-12H2,1H3,(H,21,22).
What are the key properties of 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid?
4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]benzoic acid is sourced from PubChem (CID 10108768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).