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

C28H37N3O — CID 53304560

IUPAC3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol
SMILESOc1cccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1
InChIInChI=1S/C28H37N3O/c32-23-13-11-12-22(20-23)21-29-18-9-3-1-2-4-10-19-30-28-24-14-5-7-16-26(24)31-27-17-8-6-15-25(27)28/h5,7,11-14,16,20,29,32H,1-4,6,8-10,15,17-19,21H2,(H,30,31)
InChIKeyMFONRPQRCLNWME-UHFFFAOYSA-N
MW431.62 g/mol
LogP6.36
Rot. Bonds12

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

3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol (PubChem CID 53304560) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol
PubChem CID53304560
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol
SMILESOc1cccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1
InChIInChI=1S/C28H37N3O/c32-23-13-11-12-22(20-23)21-29-18-9-3-1-2-4-10-19-30-28-24-14-5-7-16-26(24)31-27-17-8-6-15-25(27)28/h5,7,11-14,16,20,29,32H,1-4,6,8-10,15,17-19,21H2,(H,30,31)
InChIKeyMFONRPQRCLNWME-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol?
The IUPAC name of 3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol (CID 53304560) is 3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol.
What is the SMILES notation for 3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol?
The canonical SMILES for 3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol is Oc1cccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1.
What is the InChIKey of 3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol?
The InChIKey is MFONRPQRCLNWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c32-23-13-11-12-22(20-23)21-29-18-9-3-1-2-4-10-19-30-28-24-14-5-7-16-26(24)31-27-17-8-6-15-25(27)28/h5,7,11-14,16,20,29,32H,1-4,6,8-10,15,17-19,21H2,(H,30,31).
What are the key properties of 3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol?
3-[[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 3-[[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octylamino]methyl]phenol is sourced from PubChem (CID 53304560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).