3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine

C39H39N3O3 — CID 122211847

IUPAC3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine
SMILESNCCCOc1ccc(C#Cc2cc(C#Cc3ccc(OCCCN)cc3)cc(C#Cc3ccc(OCCCN)cc3)c2)cc1
InChIInChI=1S/C39H39N3O3/c40-22-1-25-43-37-16-10-31(11-17-37)4-7-34-28-35(8-5-32-12-18-38(19-13-32)44-26-2-23-41)30-36(29-34)9-6-33-14-20-39(21-15-33)45-27-3-24-42/h10-21,28-30H,1-3,22-27,40-42H2
InChIKeyXIIVHVIZXOFZKI-UHFFFAOYSA-N
MW597.76 g/mol
LogP5.07
Rot. Bonds12

About 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine

3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine (PubChem CID 122211847) has the molecular formula C39H39N3O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine
PubChem CID122211847
Molecular FormulaC39H39N3O3
Molecular Weight597.76 g/mol
Exact Mass597.30
IUPAC Name3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine
SMILESNCCCOc1ccc(C#Cc2cc(C#Cc3ccc(OCCCN)cc3)cc(C#Cc3ccc(OCCCN)cc3)c2)cc1
InChIInChI=1S/C39H39N3O3/c40-22-1-25-43-37-16-10-31(11-17-37)4-7-34-28-35(8-5-32-12-18-38(19-13-32)44-26-2-23-41)30-36(29-34)9-6-33-14-20-39(21-15-33)45-27-3-24-42/h10-21,28-30H,1-3,22-27,40-42H2
InChIKeyXIIVHVIZXOFZKI-UHFFFAOYSA-N
XLogP5.07
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine (CID 122211847) is 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine is NCCCOc1ccc(C#Cc2cc(C#Cc3ccc(OCCCN)cc3)cc(C#Cc3ccc(OCCCN)cc3)c2)cc1.
What is the InChIKey of 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine?
The InChIKey is XIIVHVIZXOFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O3/c40-22-1-25-43-37-16-10-31(11-17-37)4-7-34-28-35(8-5-32-12-18-38(19-13-32)44-26-2-23-41)30-36(29-34)9-6-33-14-20-39(21-15-33)45-27-3-24-42/h10-21,28-30H,1-3,22-27,40-42H2.
What are the key properties of 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine?
3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine has a molecular weight of 597.76 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3,5-bis[2-[4-(3-aminopropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propan-1-amine is sourced from PubChem (CID 122211847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).