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

C24H25NO3 — CID 24895789

IUPAC4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1ccccc1
InChIInChI=1S/C24H25NO3/c1-17(25-16-23(26)21-5-3-2-4-6-21)15-18-7-9-19(10-8-18)20-11-13-22(14-12-20)24(27)28/h2-14,17,23,25-26H,15-16H2,1H3,(H,27,28)/t17-,23+/m1/s1
InChIKeyMGNBJHRLGKVHMH-HXOBKFHXSA-N
MW375.47 g/mol
LogP4.31
Rot. Bonds8

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

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid (PubChem CID 24895789) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
PubChem CID24895789
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1ccccc1
InChIInChI=1S/C24H25NO3/c1-17(25-16-23(26)21-5-3-2-4-6-21)15-18-7-9-19(10-8-18)20-11-13-22(14-12-20)24(27)28/h2-14,17,23,25-26H,15-16H2,1H3,(H,27,28)/t17-,23+/m1/s1
InChIKeyMGNBJHRLGKVHMH-HXOBKFHXSA-N
XLogP4.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid (CID 24895789) is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid is C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1ccccc1.
What is the InChIKey of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
The InChIKey is MGNBJHRLGKVHMH-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H25NO3/c1-17(25-16-23(26)21-5-3-2-4-6-21)15-18-7-9-19(10-8-18)20-11-13-22(14-12-20)24(27)28/h2-14,17,23,25-26H,15-16H2,1H3,(H,27,28)/t17-,23+/m1/s1.
What are the key properties of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid?
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 375.47 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 24895789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).