3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine

C113H137F8N9O12 — CID 159701491

IUPAC3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine
SMILESCCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(-c4cc(OCCCN)cc(OCCCN)c4)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)c1.CCCCOc1cc(OCCCN)cc(-c2ccc(F)c(-c3cc(-c4cc(OCCCN)cc(OCCCN)c4)ccc3F)c2)c1.CCCCOc1cc(OCCCN)cc(-c2cccc(-c3cccc(-c4cc(OCCCN)cc(OCCCN)c4)c3)c2)c1
InChIInChI=1S/C39H45F6N3O4.C37H45F2N3O4.C37H47N3O4/c1-2-3-10-49-34-20-30(21-35(24-34)50-11-4-7-46)28-14-26(16-32(18-28)38(40,41)42)27-15-29(19-33(17-27)39(43,44)45)31-22-36(51-12-5-8-47)25-37(23-31)52-13-6-9-48;1-2-3-14-43-30-18-28(19-31(24-30)44-15-4-11-40)26-7-9-36(38)34(22-26)35-23-27(8-10-37(35)39)29-20-32(45-16-5-12-41)25-33(21-29)46-17-6-13-42;1-2-3-16-41-34-22-32(23-35(26-34)42-17-6-13-38)30-11-4-9-28(20-30)29-10-5-12-31(21-29)33-24-36(43-18-7-14-39)27-37(25-33)44-19-8-15-40/h14-25H,2-13,46-48H2,1H3;7-10,18-25H,2-6,11-17,40-42H2,1H3;4-5,9-12,20-27H,2-3,6-8,13-19,38-40H2,1H3
InChIKeyMXRHCWMCCOISCF-UHFFFAOYSA-N
MW1965.37 g/mol
LogP23.46
Rot. Bonds57

About 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine

3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine (PubChem CID 159701491) has the molecular formula C113H137F8N9O12 and a molecular weight of 1965.37 g/mol. Its IUPAC name is 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine
PubChem CID159701491
Molecular FormulaC113H137F8N9O12
Molecular Weight1965.37 g/mol
Exact Mass1964.03
IUPAC Name3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine
SMILESCCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(-c4cc(OCCCN)cc(OCCCN)c4)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)c1.CCCCOc1cc(OCCCN)cc(-c2ccc(F)c(-c3cc(-c4cc(OCCCN)cc(OCCCN)c4)ccc3F)c2)c1.CCCCOc1cc(OCCCN)cc(-c2cccc(-c3cccc(-c4cc(OCCCN)cc(OCCCN)c4)c3)c2)c1
InChIInChI=1S/C39H45F6N3O4.C37H45F2N3O4.C37H47N3O4/c1-2-3-10-49-34-20-30(21-35(24-34)50-11-4-7-46)28-14-26(16-32(18-28)38(40,41)42)27-15-29(19-33(17-27)39(43,44)45)31-22-36(51-12-5-8-47)25-37(23-31)52-13-6-9-48;1-2-3-14-43-30-18-28(19-31(24-30)44-15-4-11-40)26-7-9-36(38)34(22-26)35-23-27(8-10-37(35)39)29-20-32(45-16-5-12-41)25-33(21-29)46-17-6-13-42;1-2-3-16-41-34-22-32(23-35(26-34)42-17-6-13-38)30-11-4-9-28(20-30)29-10-5-12-31(21-29)33-24-36(43-18-7-14-39)27-37(25-33)44-19-8-15-40/h14-25H,2-13,46-48H2,1H3;7-10,18-25H,2-6,11-17,40-42H2,1H3;4-5,9-12,20-27H,2-3,6-8,13-19,38-40H2,1H3
InChIKeyMXRHCWMCCOISCF-UHFFFAOYSA-N
XLogP23.46
TPSA344.94 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds57
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001965.37
LogP ≤ 523.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine (CID 159701491) is 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine is CCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(-c4cc(OCCCN)cc(OCCCN)c4)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)c1.CCCCOc1cc(OCCCN)cc(-c2ccc(F)c(-c3cc(-c4cc(OCCCN)cc(OCCCN)c4)ccc3F)c2)c1.CCCCOc1cc(OCCCN)cc(-c2cccc(-c3cccc(-c4cc(OCCCN)cc(OCCCN)c4)c3)c2)c1.
What is the InChIKey of 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine?
The InChIKey is MXRHCWMCCOISCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F6N3O4.C37H45F2N3O4.C37H47N3O4/c1-2-3-10-49-34-20-30(21-35(24-34)50-11-4-7-46)28-14-26(16-32(18-28)38(40,41)42)27-15-29(19-33(17-27)39(43,44)45)31-22-36(51-12-5-8-47)25-37(23-31)52-13-6-9-48;1-2-3-14-43-30-18-28(19-31(24-30)44-15-4-11-40)26-7-9-36(38)34(22-26)35-23-27(8-10-37(35)39)29-20-32(45-16-5-12-41)25-33(21-29)46-17-6-13-42;1-2-3-16-41-34-22-32(23-35(26-34)42-17-6-13-38)30-11-4-9-28(20-30)29-10-5-12-31(21-29)33-24-36(43-18-7-14-39)27-37(25-33)44-19-8-15-40/h14-25H,2-13,46-48H2,1H3;7-10,18-25H,2-6,11-17,40-42H2,1H3;4-5,9-12,20-27H,2-3,6-8,13-19,38-40H2,1H3.
What are the key properties of 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine?
3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine has a molecular weight of 1965.37 g/mol, XLogP of 23.46, 57 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropoxy)-5-[3-[5-[3-(3-aminopropoxy)-5-butoxyphenyl]-2-fluorophenyl]-4-fluorophenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]phenyl]phenyl]phenoxy]propan-1-amine;3-[3-(3-aminopropoxy)-5-[3-[3-[3-(3-aminopropoxy)-5-butoxyphenyl]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]phenoxy]propan-1-amine is sourced from PubChem (CID 159701491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).