N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine

C27H41NO2 — CID 23172546

About N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine

N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine (PubChem CID 23172546) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
• PubChem CID: 23172546
• Molecular Formula: C27H41NO2
• Molecular Weight: 411.63 g/mol
• Exact Mass: 411.31
• IUPAC Name: N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
• SMILES: Cc1cccc(CNCCOCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1C
• InChI: InChI=1S/C27H41NO2/c1-21-9-8-10-23(22(21)2)19-28-15-16-29-17-18-30-25-13-11-24(12-14-25)27(6,7)20-26(3,4)5/h8-14,28H,15-20H2,1-7H3
• InChIKey: LIOQYSVNRQCCLK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.63
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
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 N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?

The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine (CID 23172546) is N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine.

What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?

The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine is Cc1cccc(CNCCOCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1C.

What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?

The InChIKey is LIOQYSVNRQCCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-21-9-8-10-23(22(21)2)19-28-15-16-29-17-18-30-25-13-11-24(12-14-25)27(6,7)20-26(3,4)5/h8-14,28H,15-20H2,1-7H3.

What are the key properties of N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine?

N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine has a molecular weight of 411.63 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-dimethylphenyl)methyl]-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine is sourced from PubChem (CID 23172546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).