4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid

C18H21ClN2O3 — CID 11002571

IUPAC4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid
SMILESC[C@H](CNc1ccc(C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-12(10-21-16-7-5-13(6-8-16)18(23)24)20-11-17(22)14-3-2-4-15(19)9-14/h2-9,12,17,20-22H,10-11H2,1H3,(H,23,24)/t12-,17+/m1/s1
InChIKeyOZIAJCOMKLQAHB-PXAZEXFGSA-N
MW348.83 g/mol
LogP3.16
Rot. Bonds8

About 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid

4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid (PubChem CID 11002571) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid
PubChem CID11002571
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid
SMILESC[C@H](CNc1ccc(C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-12(10-21-16-7-5-13(6-8-16)18(23)24)20-11-17(22)14-3-2-4-15(19)9-14/h2-9,12,17,20-22H,10-11H2,1H3,(H,23,24)/t12-,17+/m1/s1
InChIKeyOZIAJCOMKLQAHB-PXAZEXFGSA-N
XLogP3.16
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid (CID 11002571) is 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid is C[C@H](CNc1ccc(C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid?
The InChIKey is OZIAJCOMKLQAHB-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-12(10-21-16-7-5-13(6-8-16)18(23)24)20-11-17(22)14-3-2-4-15(19)9-14/h2-9,12,17,20-22H,10-11H2,1H3,(H,23,24)/t12-,17+/m1/s1.
What are the key properties of 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid?
4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid has a molecular weight of 348.83 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]benzoic acid is sourced from PubChem (CID 11002571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).