2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol

C25H33N3O2 — CID 56594070

IUPAC2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol
SMILESCCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1
InChIInChI=1S/C25H33N3O2/c1-4-18(5-2)19-10-11-21-22(12-15-28-23(21)16-19)27-14-7-13-26-17-20-8-6-9-24(30-3)25(20)29/h6,8-12,15-16,18,26,29H,4-5,7,13-14,17H2,1-3H3,(H,27,28)
InChIKeyMEMUEUFGGARWDW-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.44
Rot. Bonds11

About 2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol

2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol (PubChem CID 56594070) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol
PubChem CID56594070
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol
SMILESCCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1
InChIInChI=1S/C25H33N3O2/c1-4-18(5-2)19-10-11-21-22(12-15-28-23(21)16-19)27-14-7-13-26-17-20-8-6-9-24(30-3)25(20)29/h6,8-12,15-16,18,26,29H,4-5,7,13-14,17H2,1-3H3,(H,27,28)
InChIKeyMEMUEUFGGARWDW-UHFFFAOYSA-N
XLogP5.44
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol (CID 56594070) is 2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol is CCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1.
What is the InChIKey of 2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol?
The InChIKey is MEMUEUFGGARWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-4-18(5-2)19-10-11-21-22(12-15-28-23(21)16-19)27-14-7-13-26-17-20-8-6-9-24(30-3)25(20)29/h6,8-12,15-16,18,26,29H,4-5,7,13-14,17H2,1-3H3,(H,27,28).
What are the key properties of 2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol?
2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol has a molecular weight of 407.56 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[3-[(7-pentan-3-ylquinolin-4-yl)amino]propylamino]methyl]phenol is sourced from PubChem (CID 56594070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).