2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol

C23H28ClN3O2 — CID 11847272

IUPAC2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(OC)ccc1O
InChIInChI=1S/C23H28ClN3O2/c1-3-12-27(16-17-14-19(29-2)6-8-23(17)28)13-4-10-25-21-9-11-26-22-15-18(24)5-7-20(21)22/h5-9,11,14-15,28H,3-4,10,12-13,16H2,1-2H3,(H,25,26)
InChIKeyOIGNBQTZTSJHSE-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.32
Rot. Bonds10

About 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol

2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol (PubChem CID 11847272) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol
PubChem CID11847272
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(OC)ccc1O
InChIInChI=1S/C23H28ClN3O2/c1-3-12-27(16-17-14-19(29-2)6-8-23(17)28)13-4-10-25-21-9-11-26-22-15-18(24)5-7-20(21)22/h5-9,11,14-15,28H,3-4,10,12-13,16H2,1-2H3,(H,25,26)
InChIKeyOIGNBQTZTSJHSE-UHFFFAOYSA-N
XLogP5.32
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.32
H-Bond Donors ≤ 52
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-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol (CID 11847272) is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol is CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(OC)ccc1O.
What is the InChIKey of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol?
The InChIKey is OIGNBQTZTSJHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-3-12-27(16-17-14-19(29-2)6-8-23(17)28)13-4-10-25-21-9-11-26-22-15-18(24)5-7-20(21)22/h5-9,11,14-15,28H,3-4,10,12-13,16H2,1-2H3,(H,25,26).
What are the key properties of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol?
2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol has a molecular weight of 413.95 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]-4-methoxyphenol is sourced from PubChem (CID 11847272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).