2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol

C28H37N3O — CID 53304561

IUPAC2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol
SMILESOc1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C28H37N3O/c32-27-18-10-5-13-22(27)21-29-19-11-3-1-2-4-12-20-30-28-23-14-6-8-16-25(23)31-26-17-9-7-15-24(26)28/h5-6,8,10,13-14,16,18,29,32H,1-4,7,9,11-12,15,17,19-21H2,(H,30,31)
InChIKeyRGFFJLGDSFNWLQ-UHFFFAOYSA-N
MW431.62 g/mol
LogP6.36
Rot. Bonds12

About 2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol

2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol (PubChem CID 53304561) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol
PubChem CID53304561
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol
SMILESOc1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C28H37N3O/c32-27-18-10-5-13-22(27)21-29-19-11-3-1-2-4-12-20-30-28-23-14-6-8-16-25(23)31-26-17-9-7-15-24(26)28/h5-6,8,10,13-14,16,18,29,32H,1-4,7,9,11-12,15,17,19-21H2,(H,30,31)
InChIKeyRGFFJLGDSFNWLQ-UHFFFAOYSA-N
XLogP6.36
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.36
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-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol?
The IUPAC name of 2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol (CID 53304561) is 2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol.
What is the SMILES notation for 2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol?
The canonical SMILES for 2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol is Oc1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol?
The InChIKey is RGFFJLGDSFNWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c32-27-18-10-5-13-22(27)21-29-19-11-3-1-2-4-12-20-30-28-23-14-6-8-16-25(23)31-26-17-9-7-15-24(26)28/h5-6,8,10,13-14,16,18,29,32H,1-4,7,9,11-12,15,17,19-21H2,(H,30,31).
What are the key properties of 2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol?
2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol has a molecular weight of 431.62 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol is sourced from PubChem (CID 53304561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).