2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid

C24H25ClN2O3 — CID 11647543

IUPAC2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
SMILESC[C@H](CNc1cccc(-c2ccccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN2O3/c1-16(26-15-23(28)18-7-4-8-19(25)12-18)14-27-20-9-5-6-17(13-20)21-10-2-3-11-22(21)24(29)30/h2-13,16,23,26-28H,14-15H2,1H3,(H,29,30)/t16-,23+/m1/s1
InChIKeyMYZMHMMNFUUEMD-MWTRTKDXSA-N
MW424.93 g/mol
LogP4.83
Rot. Bonds9

About 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid

2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid (PubChem CID 11647543) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
PubChem CID11647543
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
SMILESC[C@H](CNc1cccc(-c2ccccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN2O3/c1-16(26-15-23(28)18-7-4-8-19(25)12-18)14-27-20-9-5-6-17(13-20)21-10-2-3-11-22(21)24(29)30/h2-13,16,23,26-28H,14-15H2,1H3,(H,29,30)/t16-,23+/m1/s1
InChIKeyMYZMHMMNFUUEMD-MWTRTKDXSA-N
XLogP4.83
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid?
The IUPAC name of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid (CID 11647543) is 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid is C[C@H](CNc1cccc(-c2ccccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid?
The InChIKey is MYZMHMMNFUUEMD-MWTRTKDXSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-16(26-15-23(28)18-7-4-8-19(25)12-18)14-27-20-9-5-6-17(13-20)21-10-2-3-11-22(21)24(29)30/h2-13,16,23,26-28H,14-15H2,1H3,(H,29,30)/t16-,23+/m1/s1.
What are the key properties of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid?
2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid has a molecular weight of 424.93 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 11647543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).