N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

C25H27BrClN3O2 — CID 135164843

About N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (PubChem CID 135164843) has the molecular formula C25H27BrClN3O2 and a molecular weight of 516.87 g/mol. Its IUPAC name is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

• Compound Name: N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
• PubChem CID: 135164843
• Molecular Formula: C25H27BrClN3O2
• Molecular Weight: 516.87 g/mol
• Exact Mass: 515.10
• IUPAC Name: N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
• SMILES: Cc1cc(COc2cc(/C=C/c3ccc(Cl)cc3Br)cc(CNCC3CCNC3)c2)no1
• InChI: InChI=1S/C25H27BrClN3O2/c1-17-8-23(30-32-17)16-31-24-10-18(2-3-21-4-5-22(27)12-25(21)26)9-20(11-24)15-29-14-19-6-7-28-13-19/h2-5,8-12,19,28-29H,6-7,13-16H2,1H3/b3-2+
• InChIKey: UTSGPCMZLBXZAV-NSCUHMNNSA-N
• XLogP: 5.85
• TPSA: 59.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.87
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

The IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (CID 135164843) is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.

What is the SMILES notation for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

The canonical SMILES for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is Cc1cc(COc2cc(/C=C/c3ccc(Cl)cc3Br)cc(CNCC3CCNC3)c2)no1.

What is the InChIKey of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

The InChIKey is UTSGPCMZLBXZAV-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H27BrClN3O2/c1-17-8-23(30-32-17)16-31-24-10-18(2-3-21-4-5-22(27)12-25(21)26)9-20(11-24)15-29-14-19-6-7-28-13-19/h2-5,8-12,19,28-29H,6-7,13-16H2,1H3/b3-2+.

What are the key properties of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?

N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine has a molecular weight of 516.87 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 135164843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).