3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine

C38H44F6N4O4 — CID 71603739

IUPAC3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine
SMILESNCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C38H44F6N4O4/c39-37(40,41)31-16-28(17-32(22-31)38(42,43)44)25-13-26(29-18-33(49-9-1-5-45)23-34(19-29)50-10-2-6-46)15-27(14-25)30-20-35(51-11-3-7-47)24-36(21-30)52-12-4-8-48/h13-24H,1-12,45-48H2
InChIKeyNWOKWUPZIWJTKF-UHFFFAOYSA-N
MW734.78 g/mol
LogP7.64
Rot. Bonds19

About 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine

3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine (PubChem CID 71603739) has the molecular formula C38H44F6N4O4 and a molecular weight of 734.78 g/mol. Its IUPAC name is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine
PubChem CID71603739
Molecular FormulaC38H44F6N4O4
Molecular Weight734.78 g/mol
Exact Mass734.33
IUPAC Name3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine
SMILESNCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C38H44F6N4O4/c39-37(40,41)31-16-28(17-32(22-31)38(42,43)44)25-13-26(29-18-33(49-9-1-5-45)23-34(19-29)50-10-2-6-46)15-27(14-25)30-20-35(51-11-3-7-47)24-36(21-30)52-12-4-8-48/h13-24H,1-12,45-48H2
InChIKeyNWOKWUPZIWJTKF-UHFFFAOYSA-N
XLogP7.64
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.78
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine (CID 71603739) is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine is NCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine?
The InChIKey is NWOKWUPZIWJTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F6N4O4/c39-37(40,41)31-16-28(17-32(22-31)38(42,43)44)25-13-26(29-18-33(49-9-1-5-45)23-34(19-29)50-10-2-6-46)15-27(14-25)30-20-35(51-11-3-7-47)24-36(21-30)52-12-4-8-48/h13-24H,1-12,45-48H2.
What are the key properties of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine?
3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine has a molecular weight of 734.78 g/mol, XLogP of 7.64, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenoxy]propan-1-amine is sourced from PubChem (CID 71603739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).