N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine

C₁₇H₂₉NO — CID 63486343

About N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63486343) has the molecular formula C₁₇H₂₉NO and a molecular weight of 263.42 g/mol. Its IUPAC name is N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
• PubChem CID: 63486343
• Molecular Formula: C₁₇H₂₉NO
• Molecular Weight: 263.42 g/mol
• Exact Mass: 263.22
• IUPAC Name: N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
• SMILES: CC(C)(C)CCOc1ccccc1CNC(C)(C)C
• InChI: InChI=1S/C17H29NO/c1-16(2,3)11-12-19-15-10-8-7-9-14(15)13-18-17(4,5)6/h7-10,18H,11-13H2,1-6H3
• InChIKey: XESXSXZUOPYPTK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.42
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine?

The IUPAC name of N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 63486343) is N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine.

What is the SMILES notation for N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine?

The canonical SMILES for N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)CCOc1ccccc1CNC(C)(C)C.

What is the InChIKey of N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine?

The InChIKey is XESXSXZUOPYPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-16(2,3)11-12-19-15-10-8-7-9-14(15)13-18-17(4,5)6/h7-10,18H,11-13H2,1-6H3.

What are the key properties of N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine?

N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 263.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63486343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63486343 — identifiers, structure, computed properties (public domain)

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