(2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine

C23H32ClNO4 — CID 92950933

About (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine

(2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine (PubChem CID 92950933) has the molecular formula C23H32ClNO4 and a molecular weight of 421.97 g/mol. Its IUPAC name is (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine.

Molecular Properties

• Compound Name: (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
• PubChem CID: 92950933
• Molecular Formula: C23H32ClNO4
• Molecular Weight: 421.97 g/mol
• Exact Mass: 421.20
• IUPAC Name: (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
• SMILES: COc1ccc([C@H](CNCCc2ccc(OC)c(OC)c2Cl)OC(C)(C)C)cc1
• InChI: InChI=1S/C23H32ClNO4/c1-23(2,3)29-20(16-7-10-18(26-4)11-8-16)15-25-14-13-17-9-12-19(27-5)22(28-6)21(17)24/h7-12,20,25H,13-15H2,1-6H3/t20-/m0/s1
• InChIKey: PTSDYEWSCSCGLA-FQEVSTJZSA-N
• XLogP: 5.05
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.97
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine?

The IUPAC name of (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine (CID 92950933) is (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine.

What is the SMILES notation for (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine?

The canonical SMILES for (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine is COc1ccc([C@H](CNCCc2ccc(OC)c(OC)c2Cl)OC(C)(C)C)cc1.

What is the InChIKey of (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine?

The InChIKey is PTSDYEWSCSCGLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32ClNO4/c1-23(2,3)29-20(16-7-10-18(26-4)11-8-16)15-25-14-13-17-9-12-19(27-5)22(28-6)21(17)24/h7-12,20,25H,13-15H2,1-6H3/t20-/m0/s1.

What are the key properties of (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine?

(2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine has a molecular weight of 421.97 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine is sourced from PubChem (CID 92950933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).