N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine

C21H27BrN2O4 — CID 66533042

About N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine

N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine (PubChem CID 66533042) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine.

Molecular Properties

• Compound Name: N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
• PubChem CID: 66533042
• Molecular Formula: C21H27BrN2O4
• Molecular Weight: 451.36 g/mol
• Exact Mass: 450.12
• IUPAC Name: N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
• SMILES: CCOc1cc(CNCCC(C)C)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H27BrN2O4/c1-4-27-20-11-17(13-23-10-9-15(2)3)19(22)12-21(20)28-14-16-5-7-18(8-6-16)24(25)26/h5-8,11-12,15,23H,4,9-10,13-14H2,1-3H3
• InChIKey: OKROWSBYVWRXPW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.36
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?

The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine (CID 66533042) is N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine.

What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?

The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine is CCOc1cc(CNCCC(C)C)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?

The InChIKey is OKROWSBYVWRXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O4/c1-4-27-20-11-17(13-23-10-9-15(2)3)19(22)12-21(20)28-14-16-5-7-18(8-6-16)24(25)26/h5-8,11-12,15,23H,4,9-10,13-14H2,1-3H3.

What are the key properties of N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine?

N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 451.36 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 66533042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).