4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride

C27H32ClNO3 — CID 69102858

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride (PubChem CID 69102858) has the molecular formula C27H32ClNO3 and a molecular weight of 454.01 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride
• PubChem CID: 69102858
• Molecular Formula: C27H32ClNO3
• Molecular Weight: 454.01 g/mol
• Exact Mass: 453.21
• IUPAC Name: 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride
• SMILES: CC(C)Cc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2ccccc2)cc1.Cl
• InChI: InChI=1S/C27H31NO3.ClH/c1-19(2)16-24-17-23(27(30)31)12-13-25(24)21-10-8-20(9-11-21)14-15-28-18-26(29)22-6-4-3-5-7-22;/h3-13,17,19,26,28-29H,14-16,18H2,1-2H3,(H,30,31);1H/t26-;/m0./s1
• InChIKey: DHRJVNQWJAOHBA-SNYZSRNZSA-N
• XLogP: 5.54
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.01
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride?

The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride (CID 69102858) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride.

What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride?

The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride is CC(C)Cc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2ccccc2)cc1.Cl.

What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride?

The InChIKey is DHRJVNQWJAOHBA-SNYZSRNZSA-N. The full InChI is InChI=1S/C27H31NO3.ClH/c1-19(2)16-24-17-23(27(30)31)12-13-25(24)21-10-8-20(9-11-21)14-15-28-18-26(29)22-6-4-3-5-7-22;/h3-13,17,19,26,28-29H,14-16,18H2,1-2H3,(H,30,31);1H/t26-;/m0./s1.

What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride?

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride has a molecular weight of 454.01 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride is sourced from PubChem (CID 69102858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).