3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde

C₁₄H₁₈BrNO₂ — CID 114062251

About 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde

3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde (PubChem CID 114062251) has the molecular formula C₁₄H₁₈BrNO₂ and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde.

Molecular Properties

• Compound Name: 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde
• PubChem CID: 114062251
• Molecular Formula: C₁₄H₁₈BrNO₂
• Molecular Weight: 312.21 g/mol
• Exact Mass: 311.05
• IUPAC Name: 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde
• SMILES: CC1(O)CCCN(c2ccc(C=O)cc2Br)CC1
• InChI: InChI=1S/C14H18BrNO2/c1-14(18)5-2-7-16(8-6-14)13-4-3-11(10-17)9-12(13)15/h3-4,9-10,18H,2,5-8H2,1H3
• InChIKey: UCCMXMOTFGBNDI-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.21
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde?

The IUPAC name of 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde (CID 114062251) is 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde.

What is the SMILES notation for 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde?

The canonical SMILES for 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde is CC1(O)CCCN(c2ccc(C=O)cc2Br)CC1.

What is the InChIKey of 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde?

The InChIKey is UCCMXMOTFGBNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(18)5-2-7-16(8-6-14)13-4-3-11(10-17)9-12(13)15/h3-4,9-10,18H,2,5-8H2,1H3.

What are the key properties of 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde?

3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde has a molecular weight of 312.21 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde is sourced from PubChem (CID 114062251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114062251 — identifiers, structure, computed properties (public domain)

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