4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride

C27H34Cl2N2O3 — CID 69103873

About 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride

4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride (PubChem CID 69103873) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride
• PubChem CID: 69103873
• Molecular Formula: C27H34Cl2N2O3
• Molecular Weight: 505.49 g/mol
• Exact Mass: 504.19
• IUPAC Name: 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride
• SMILES: CC(C)N(C)c1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl.Cl
• InChI: InChI=1S/C27H32N2O3.2ClH/c1-19(2)29(3)25-17-23(13-14-24(25)27(31)32)21-11-9-20(10-12-21)15-16-28-18-26(30)22-7-5-4-6-8-22;;/h4-14,17,19,26,28,30H,15-16,18H2,1-3H3,(H,31,32);2*1H/t26-;;/m1../s1
• InChIKey: RJKRADJUTGSTTN-FBHGDYMESA-N
• XLogP: 5.61
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride?

The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride (CID 69103873) is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride?

The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride is CC(C)N(C)c1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl.Cl.

What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride?

The InChIKey is RJKRADJUTGSTTN-FBHGDYMESA-N. The full InChI is InChI=1S/C27H32N2O3.2ClH/c1-19(2)29(3)25-17-23(13-14-24(25)27(31)32)21-11-9-20(10-12-21)15-16-28-18-26(30)22-7-5-4-6-8-22;;/h4-14,17,19,26,28,30H,15-16,18H2,1-3H3,(H,31,32);2*1H/t26-;;/m1../s1.

What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride?

4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride has a molecular weight of 505.49 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride is sourced from PubChem (CID 69103873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).