N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine

C₁₅H₂₂BrNO — CID 60879502

About N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine

N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine (PubChem CID 60879502) has the molecular formula C₁₅H₂₂BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
• PubChem CID: 60879502
• Molecular Formula: C₁₅H₂₂BrNO
• Molecular Weight: 312.25 g/mol
• Exact Mass: 311.09
• IUPAC Name: N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
• SMILES: C=C(Br)COc1c(C)cc(CNCCC)cc1C
• InChI: InChI=1S/C15H22BrNO/c1-5-6-17-9-14-7-11(2)15(12(3)8-14)18-10-13(4)16/h7-8,17H,4-6,9-10H2,1-3H3
• InChIKey: MXZOEEXPZWBZJR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.25
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine?

The IUPAC name of N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine (CID 60879502) is N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine.

What is the SMILES notation for N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine?

The canonical SMILES for N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine is C=C(Br)COc1c(C)cc(CNCCC)cc1C.

What is the InChIKey of N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine?

The InChIKey is MXZOEEXPZWBZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-5-6-17-9-14-7-11(2)15(12(3)8-14)18-10-13(4)16/h7-8,17H,4-6,9-10H2,1-3H3.

What are the key properties of N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine?

N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 60879502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 60879502 — identifiers, structure, computed properties (public domain)

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