2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol

C26H33N3O — CID 71460116

IUPAC2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol
SMILESOc1ccccc1CNCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C26H33N3O/c30-25-16-8-3-11-20(25)19-27-17-9-1-2-10-18-28-26-21-12-4-6-14-23(21)29-24-15-7-5-13-22(24)26/h3-4,6,8,11-12,14,16,27,30H,1-2,5,7,9-10,13,15,17-19H2,(H,28,29)
InChIKeyLQAGILIRBJKYDY-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.58
Rot. Bonds10

About 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol

2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol (PubChem CID 71460116) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol
PubChem CID71460116
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol
SMILESOc1ccccc1CNCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C26H33N3O/c30-25-16-8-3-11-20(25)19-27-17-9-1-2-10-18-28-26-21-12-4-6-14-23(21)29-24-15-7-5-13-22(24)26/h3-4,6,8,11-12,14,16,27,30H,1-2,5,7,9-10,13,15,17-19H2,(H,28,29)
InChIKeyLQAGILIRBJKYDY-UHFFFAOYSA-N
XLogP5.58
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol?
The IUPAC name of 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol (CID 71460116) is 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol.
What is the SMILES notation for 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol?
The canonical SMILES for 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol is Oc1ccccc1CNCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol?
The InChIKey is LQAGILIRBJKYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c30-25-16-8-3-11-20(25)19-27-17-9-1-2-10-18-28-26-21-12-4-6-14-23(21)29-24-15-7-5-13-22(24)26/h3-4,6,8,11-12,14,16,27,30H,1-2,5,7,9-10,13,15,17-19H2,(H,28,29).
What are the key properties of 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol?
2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol has a molecular weight of 403.57 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]phenol is sourced from PubChem (CID 71460116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).