4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol

C₁₄H₂₂BrNO — CID 82982203

About 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol

4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol (PubChem CID 82982203) has the molecular formula C₁₄H₂₂BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol.

Molecular Properties

• Compound Name: 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
• PubChem CID: 82982203
• Molecular Formula: C₁₄H₂₂BrNO
• Molecular Weight: 300.24 g/mol
• Exact Mass: 299.09
• IUPAC Name: 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
• SMILES: CC(N(C)Cc1cc(O)ccc1Br)C(C)(C)C
• InChI: InChI=1S/C14H22BrNO/c1-10(14(2,3)4)16(5)9-11-8-12(17)6-7-13(11)15/h6-8,10,17H,9H2,1-5H3
• InChIKey: GMTQEDLDUQHJGR-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.24
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol?

The IUPAC name of 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol (CID 82982203) is 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol.

What is the SMILES notation for 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol?

The canonical SMILES for 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol is CC(N(C)Cc1cc(O)ccc1Br)C(C)(C)C.

What is the InChIKey of 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol?

The InChIKey is GMTQEDLDUQHJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-10(14(2,3)4)16(5)9-11-8-12(17)6-7-13(11)15/h6-8,10,17H,9H2,1-5H3.

What are the key properties of 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol?

4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol has a molecular weight of 300.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol is sourced from PubChem (CID 82982203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 82982203 — identifiers, structure, computed properties (public domain)

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