3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine

C36H44Br2N8O2 — CID 129280871

IUPAC3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(CCCn2cc(-c3ccc(-c4cn(CCCc5ccc(OCCCNC)c(Br)c5)nn4)cc3)nn2)cc1Br
InChIInChI=1S/C36H44Br2N8O2/c1-39-17-5-21-47-35-15-9-27(23-31(35)37)7-3-19-45-25-33(41-43-45)29-11-13-30(14-12-29)34-26-46(44-42-34)20-4-8-28-10-16-36(32(38)24-28)48-22-6-18-40-2/h9-16,23-26,39-40H,3-8,17-22H2,1-2H3
InChIKeyKIBMHXFYMMBOJT-UHFFFAOYSA-N
MW780.61 g/mol
LogP6.97
Rot. Bonds20

About 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine

3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine (PubChem CID 129280871) has the molecular formula C36H44Br2N8O2 and a molecular weight of 780.61 g/mol. Its IUPAC name is 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine
PubChem CID129280871
Molecular FormulaC36H44Br2N8O2
Molecular Weight780.61 g/mol
Exact Mass778.20
IUPAC Name3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(CCCn2cc(-c3ccc(-c4cn(CCCc5ccc(OCCCNC)c(Br)c5)nn4)cc3)nn2)cc1Br
InChIInChI=1S/C36H44Br2N8O2/c1-39-17-5-21-47-35-15-9-27(23-31(35)37)7-3-19-45-25-33(41-43-45)29-11-13-30(14-12-29)34-26-46(44-42-34)20-4-8-28-10-16-36(32(38)24-28)48-22-6-18-40-2/h9-16,23-26,39-40H,3-8,17-22H2,1-2H3
InChIKeyKIBMHXFYMMBOJT-UHFFFAOYSA-N
XLogP6.97
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.61
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine
CID 129280904
3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine
CID 129281030
N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride
CID 154900355
N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine
CID 163963700
1-[3-bromo-4-[2-(4-methoxyphenyl)ethoxy]phenyl]-N-methylmethanamine
CID 65430834
[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
CID 104708429
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-(bromomethyl)triazole
CID 62399543
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[3-(diaminomethylideneamino)propyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127038146
1-(2-methoxyethyl)-4-(4-methoxyphenyl)triazole
CID 50852608
2-[2-bromo-4-(methylaminomethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 63045317
1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide
CID 167748176
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-N-[4-(diaminomethylideneamino)butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127039850

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine (CID 129280871) is 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(CCCn2cc(-c3ccc(-c4cn(CCCc5ccc(OCCCNC)c(Br)c5)nn4)cc3)nn2)cc1Br.
What is the InChIKey of 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine?
The InChIKey is KIBMHXFYMMBOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Br2N8O2/c1-39-17-5-21-47-35-15-9-27(23-31(35)37)7-3-19-45-25-33(41-43-45)29-11-13-30(14-12-29)34-26-46(44-42-34)20-4-8-28-10-16-36(32(38)24-28)48-22-6-18-40-2/h9-16,23-26,39-40H,3-8,17-22H2,1-2H3.
What are the key properties of 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine?
3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine has a molecular weight of 780.61 g/mol, XLogP of 6.97, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 129280871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).