N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine

C₁₆H₂₀BrN₃O — CID 66155021

About N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine

N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine (PubChem CID 66155021) has the molecular formula C₁₆H₂₀BrN₃O and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine
• PubChem CID: 66155021
• Molecular Formula: C₁₆H₂₀BrN₃O
• Molecular Weight: 350.26 g/mol
• Exact Mass: 349.08
• IUPAC Name: N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine
• SMILES: CCNCc1cc(Br)ccc1OCc1cncn1C1CC1
• InChI: InChI=1S/C16H20BrN3O/c1-2-18-8-12-7-13(17)3-6-16(12)21-10-15-9-19-11-20(15)14-4-5-14/h3,6-7,9,11,14,18H,2,4-5,8,10H2,1H3
• InChIKey: WHFCETBTIXRDAV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 39.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.26
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine?

The IUPAC name of N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine (CID 66155021) is N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine.

What is the SMILES notation for N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine?

The canonical SMILES for N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)ccc1OCc1cncn1C1CC1.

What is the InChIKey of N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine?

The InChIKey is WHFCETBTIXRDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-2-18-8-12-7-13(17)3-6-16(12)21-10-15-9-19-11-20(15)14-4-5-14/h3,6-7,9,11,14,18H,2,4-5,8,10H2,1H3.

What are the key properties of N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine?

N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 350.26 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 66155021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66155021 — identifiers, structure, computed properties (public domain)

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