1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol

C40H62N2O4 — CID 155528383

IUPAC1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol
SMILESCCCCCCNCC(O)COc1ccc(C23CC4CC(C2)CC(c2ccc(OCC(O)CNCCCCCC)cc2)(C4)C3)cc1
InChIInChI=1S/C40H62N2O4/c1-3-5-7-9-19-41-26-35(43)28-45-37-15-11-33(12-16-37)39-22-31-21-32(23-39)25-40(24-31,30-39)34-13-17-38(18-14-34)46-29-36(44)27-42-20-10-8-6-4-2/h11-18,31-32,35-36,41-44H,3-10,19-30H2,1-2H3
InChIKeyPVJGEJHBXLAKKM-UHFFFAOYSA-N
MW634.95 g/mol
LogP7.30
Rot. Bonds22

About 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol

1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol (PubChem CID 155528383) has the molecular formula C40H62N2O4 and a molecular weight of 634.95 g/mol. Its IUPAC name is 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol
PubChem CID155528383
Molecular FormulaC40H62N2O4
Molecular Weight634.95 g/mol
Exact Mass634.47
IUPAC Name1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol
SMILESCCCCCCNCC(O)COc1ccc(C23CC4CC(C2)CC(c2ccc(OCC(O)CNCCCCCC)cc2)(C4)C3)cc1
InChIInChI=1S/C40H62N2O4/c1-3-5-7-9-19-41-26-35(43)28-45-37-15-11-33(12-16-37)39-22-31-21-32(23-39)25-40(24-31,30-39)34-13-17-38(18-14-34)46-29-36(44)27-42-20-10-8-6-4-2/h11-18,31-32,35-36,41-44H,3-10,19-30H2,1-2H3
InChIKeyPVJGEJHBXLAKKM-UHFFFAOYSA-N
XLogP7.30
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.95
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol (CID 155528383) is 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol is CCCCCCNCC(O)COc1ccc(C23CC4CC(C2)CC(c2ccc(OCC(O)CNCCCCCC)cc2)(C4)C3)cc1.
What is the InChIKey of 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol?
The InChIKey is PVJGEJHBXLAKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N2O4/c1-3-5-7-9-19-41-26-35(43)28-45-37-15-11-33(12-16-37)39-22-31-21-32(23-39)25-40(24-31,30-39)34-13-17-38(18-14-34)46-29-36(44)27-42-20-10-8-6-4-2/h11-18,31-32,35-36,41-44H,3-10,19-30H2,1-2H3.
What are the key properties of 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol?
1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol has a molecular weight of 634.95 g/mol, XLogP of 7.30, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexylamino)-3-[4-[3-[4-[3-(hexylamino)-2-hydroxypropoxy]phenyl]-1-adamantyl]phenoxy]propan-2-ol is sourced from PubChem (CID 155528383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).