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

C24H31N3O2 — CID 56595016

IUPAC2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(CC(C)C)ccc23)c1O
InChIInChI=1S/C24H31N3O2/c1-17(2)14-18-8-9-20-21(10-13-27-22(20)15-18)26-12-5-11-25-16-19-6-4-7-23(29-3)24(19)28/h4,6-10,13,15,17,25,28H,5,11-12,14,16H2,1-3H3,(H,26,27)
InChIKeyIAOOIGVVKAMTFN-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.74
Rot. Bonds10

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

2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol (PubChem CID 56595016) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol
PubChem CID56595016
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol
SMILESCOc1cccc(CNCCCNc2ccnc3cc(CC(C)C)ccc23)c1O
InChIInChI=1S/C24H31N3O2/c1-17(2)14-18-8-9-20-21(10-13-27-22(20)15-18)26-12-5-11-25-16-19-6-4-7-23(29-3)24(19)28/h4,6-10,13,15,17,25,28H,5,11-12,14,16H2,1-3H3,(H,26,27)
InChIKeyIAOOIGVVKAMTFN-UHFFFAOYSA-N
XLogP4.74
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.74
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-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol (CID 56595016) is 2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol is COc1cccc(CNCCCNc2ccnc3cc(CC(C)C)ccc23)c1O.
What is the InChIKey of 2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol?
The InChIKey is IAOOIGVVKAMTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-17(2)14-18-8-9-20-21(10-13-27-22(20)15-18)26-12-5-11-25-16-19-6-4-7-23(29-3)24(19)28/h4,6-10,13,15,17,25,28H,5,11-12,14,16H2,1-3H3,(H,26,27).
What are the key properties of 2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol?
2-methoxy-6-[[3-[[7-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol has a molecular weight of 393.53 g/mol, XLogP of 4.74, 10 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-(2-methylpropyl)quinolin-4-yl]amino]propylamino]methyl]phenol is sourced from PubChem (CID 56595016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).