sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline

C93H116BrN4NaO11 — CID 162090938

About sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline

sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline (PubChem CID 162090938) has the molecular formula C93H116BrN4NaO11 and a molecular weight of 1568.86 g/mol. Its IUPAC name is sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline.

Molecular Properties

• Compound Name: sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline
• PubChem CID: 162090938
• Molecular Formula: C93H116BrN4NaO11
• Molecular Weight: 1568.86 g/mol
• Exact Mass: 1566.77
• IUPAC Name: sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline
• SMILES: Brc1ccc(COC2CCCCO2)cc1.C.CC(C)(C)[O-].Nc1ccc(CCc2ccc(N)cc2)cc1.[Na+].c1cc(N(c2ccc(COC3CCCCO3)cc2)c2ccc(COC3CCCCO3)cc2)ccc1CCc1ccc(N(c2ccc(COC3CCCCO3)cc2)c2ccc(COC3CCCCO3)cc2)cc1
• InChI: InChI=1S/C62H72N2O8.C14H16N2.C12H15BrO2.C4H9O.CH4.Na/c1-5-39-65-59(9-1)69-43-49-19-31-55(32-20-49)63(56-33-21-50(22-34-56)44-70-60-10-2-6-40-66-60)53-27-15-47(16-28-53)13-14-48-17-29-54(30-18-48)64(57-35-23-51(24-36-57)45-71-61-11-3-7-41-67-61)58-37-25-52(26-38-58)46-72-62-12-4-8-42-68-62;15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12;13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12;1-4(2,3)5;;/h15-38,59-62H,1-14,39-46H2;3-10H,1-2,15-16H2;4-7,12H,1-3,8-9H2;1-3H3;1H4;/q;;;-1;;+1
• InChIKey: ZDPFOXNXPLMWRZ-UHFFFAOYSA-N
• XLogP: 18.50
• TPSA: 173.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.86
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline?

The IUPAC name of sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline (CID 162090938) is sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline.

What is the SMILES notation for sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline?

The canonical SMILES for sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline is Brc1ccc(COC2CCCCO2)cc1.C.CC(C)(C)[O-].Nc1ccc(CCc2ccc(N)cc2)cc1.[Na+].c1cc(N(c2ccc(COC3CCCCO3)cc2)c2ccc(COC3CCCCO3)cc2)ccc1CCc1ccc(N(c2ccc(COC3CCCCO3)cc2)c2ccc(COC3CCCCO3)cc2)cc1.

What is the InChIKey of sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline?

The InChIKey is ZDPFOXNXPLMWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72N2O8.C14H16N2.C12H15BrO2.C4H9O.CH4.Na/c1-5-39-65-59(9-1)69-43-49-19-31-55(32-20-49)63(56-33-21-50(22-34-56)44-70-60-10-2-6-40-66-60)53-27-15-47(16-28-53)13-14-48-17-29-54(30-18-48)64(57-35-23-51(24-36-57)45-71-61-11-3-7-41-67-61)58-37-25-52(26-38-58)46-72-62-12-4-8-42-68-62;15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12;13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12;1-4(2,3)5;;/h15-38,59-62H,1-14,39-46H2;3-10H,1-2,15-16H2;4-7,12H,1-3,8-9H2;1-3H3;1H4;/q;;;-1;;+1.

What are the key properties of sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline?

sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline has a molecular weight of 1568.86 g/mol, XLogP of 18.50, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[2-(4-aminophenyl)ethyl]aniline;2-[(4-bromophenyl)methoxy]oxane;methane;2-methylpropan-2-olate;4-[2-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline is sourced from PubChem (CID 162090938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).