About 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine
3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine (PubChem CID 71603679) has the molecular formula C37H48N4O4
and a molecular weight of 612.81 g/mol. Its IUPAC name is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine.
Molecular Properties
| Compound Name | 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine |
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| PubChem CID | 71603679 |
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| Molecular Formula | C37H48N4O4 |
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| Molecular Weight | 612.81 g/mol |
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| Exact Mass | 612.37 |
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| IUPAC Name | 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine |
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| SMILES | Cc1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1 |
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| InChI | InChI=1S/C37H48N4O4/c1-27-6-8-28(9-7-27)29-18-30(32-21-34(42-14-2-10-38)25-35(22-32)43-15-3-11-39)20-31(19-29)33-23-36(44-16-4-12-40)26-37(24-33)45-17-5-13-41/h6-9,18-26H,2-5,10-17,38-41H2,1H3 |
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| InChIKey | MLPOZINERCSPNE-UHFFFAOYSA-N |
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| XLogP | 5.91 |
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| TPSA | 141.00 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.81 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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-(4-methylphenyl)phenyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine (CID 71603679) is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine is Cc1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1.
What is the InChIKey of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine?
The InChIKey is MLPOZINERCSPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O4/c1-27-6-8-28(9-7-27)29-18-30(32-21-34(42-14-2-10-38)25-35(22-32)43-15-3-11-39)20-31(19-29)33-23-36(44-16-4-12-40)26-37(24-33)45-17-5-13-41/h6-9,18-26H,2-5,10-17,38-41H2,1H3.
What are the key properties of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine?
3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-methylphenyl)phenyl]phenoxy]propan-1-amine has a molecular weight of 612.81 g/mol, XLogP of 5.91, 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-(4-methylphenyl)phenyl]phenoxy]propan-1-amine is sourced from PubChem (CID 71603679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).