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

C22H26ClN3O — CID 11846640

IUPAC2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1O
InChIInChI=1S/C22H26ClN3O/c1-2-13-26(16-17-6-3-4-7-22(17)27)14-5-11-24-20-10-12-25-21-15-18(23)8-9-19(20)21/h3-4,6-10,12,15,27H,2,5,11,13-14,16H2,1H3,(H,24,25)
InChIKeyCOYGNXKDYISLTK-UHFFFAOYSA-N
MW383.92 g/mol
LogP5.31
Rot. Bonds9

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

2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol (PubChem CID 11846640) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol
PubChem CID11846640
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1O
InChIInChI=1S/C22H26ClN3O/c1-2-13-26(16-17-6-3-4-7-22(17)27)14-5-11-24-20-10-12-25-21-15-18(23)8-9-19(20)21/h3-4,6-10,12,15,27H,2,5,11,13-14,16H2,1H3,(H,24,25)
InChIKeyCOYGNXKDYISLTK-UHFFFAOYSA-N
XLogP5.31
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.31
H-Bond Donors ≤ 52
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-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol?
The IUPAC name of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol (CID 11846640) is 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol.
What is the SMILES notation for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol?
The canonical SMILES for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol is CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1O.
What is the InChIKey of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol?
The InChIKey is COYGNXKDYISLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-2-13-26(16-17-6-3-4-7-22(17)27)14-5-11-24-20-10-12-25-21-15-18(23)8-9-19(20)21/h3-4,6-10,12,15,27H,2,5,11,13-14,16H2,1H3,(H,24,25).
What are the key properties of 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol?
2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol has a molecular weight of 383.92 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(7-chloroquinolin-4-yl)amino]propyl-propylamino]methyl]phenol is sourced from PubChem (CID 11846640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).