5,7-bis[(dibutylamino)methyl]quinolin-8-ol

C27H45N3O — CID 71405853

IUPAC5,7-bis[(dibutylamino)methyl]quinolin-8-ol
SMILESCCCCN(CCCC)Cc1cc(CN(CCCC)CCCC)c2cccnc2c1O
InChIInChI=1S/C27H45N3O/c1-5-9-16-29(17-10-6-2)21-23-20-24(22-30(18-11-7-3)19-12-8-4)27(31)26-25(23)14-13-15-28-26/h13-15,20,31H,5-12,16-19,21-22H2,1-4H3
InChIKeyYUWNASBXDYYGCA-UHFFFAOYSA-N
MW427.68 g/mol
LogP6.74
Rot. Bonds16

About 5,7-bis[(dibutylamino)methyl]quinolin-8-ol

5,7-bis[(dibutylamino)methyl]quinolin-8-ol (PubChem CID 71405853) has the molecular formula C27H45N3O and a molecular weight of 427.68 g/mol. Its IUPAC name is 5,7-bis[(dibutylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name5,7-bis[(dibutylamino)methyl]quinolin-8-ol
PubChem CID71405853
Molecular FormulaC27H45N3O
Molecular Weight427.68 g/mol
Exact Mass427.36
IUPAC Name5,7-bis[(dibutylamino)methyl]quinolin-8-ol
SMILESCCCCN(CCCC)Cc1cc(CN(CCCC)CCCC)c2cccnc2c1O
InChIInChI=1S/C27H45N3O/c1-5-9-16-29(17-10-6-2)21-23-20-24(22-30(18-11-7-3)19-12-8-4)27(31)26-25(23)14-13-15-28-26/h13-15,20,31H,5-12,16-19,21-22H2,1-4H3
InChIKeyYUWNASBXDYYGCA-UHFFFAOYSA-N
XLogP6.74
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.68
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis[(dibutylamino)methyl]quinolin-8-ol?
The IUPAC name of 5,7-bis[(dibutylamino)methyl]quinolin-8-ol (CID 71405853) is 5,7-bis[(dibutylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 5,7-bis[(dibutylamino)methyl]quinolin-8-ol?
The canonical SMILES for 5,7-bis[(dibutylamino)methyl]quinolin-8-ol is CCCCN(CCCC)Cc1cc(CN(CCCC)CCCC)c2cccnc2c1O.
What is the InChIKey of 5,7-bis[(dibutylamino)methyl]quinolin-8-ol?
The InChIKey is YUWNASBXDYYGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O/c1-5-9-16-29(17-10-6-2)21-23-20-24(22-30(18-11-7-3)19-12-8-4)27(31)26-25(23)14-13-15-28-26/h13-15,20,31H,5-12,16-19,21-22H2,1-4H3.
What are the key properties of 5,7-bis[(dibutylamino)methyl]quinolin-8-ol?
5,7-bis[(dibutylamino)methyl]quinolin-8-ol has a molecular weight of 427.68 g/mol, XLogP of 6.74, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[(dibutylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 71405853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).