2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride

C21H38ClNO2 — CID 174237647

About 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride

2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride (PubChem CID 174237647) has the molecular formula C21H38ClNO2 and a molecular weight of 371.99 g/mol. Its IUPAC name is 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride
• PubChem CID: 174237647
• Molecular Formula: C21H38ClNO2
• Molecular Weight: 371.99 g/mol
• Exact Mass: 371.26
• IUPAC Name: 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride
• SMILES: CC(OCCOc1ccc(C(C)(C)CC(C)(C)C)cc1)C(C)(C)N.Cl
• InChI: InChI=1S/C21H37NO2.ClH/c1-16(21(7,8)22)23-13-14-24-18-11-9-17(10-12-18)20(5,6)15-19(2,3)4;/h9-12,16H,13-15,22H2,1-8H3;1H
• InChIKey: PNOLZNPEVKCUFD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.99
LogP ≤ 5	5.34
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 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride?

The IUPAC name of 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride (CID 174237647) is 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride.

What is the SMILES notation for 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride?

The canonical SMILES for 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride is CC(OCCOc1ccc(C(C)(C)CC(C)(C)C)cc1)C(C)(C)N.Cl.

What is the InChIKey of 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride?

The InChIKey is PNOLZNPEVKCUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2.ClH/c1-16(21(7,8)22)23-13-14-24-18-11-9-17(10-12-18)20(5,6)15-19(2,3)4;/h9-12,16H,13-15,22H2,1-8H3;1H.

What are the key properties of 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride?

2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride has a molecular weight of 371.99 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]butan-2-amine;hydrochloride is sourced from PubChem (CID 174237647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).