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

C23H28ClN3O — CID 11847276

IUPAC2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol
SMILESCCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1O
InChIInChI=1S/C23H28ClN3O/c1-2-14-27(17-18-7-3-4-8-23(18)28)15-6-5-12-25-21-11-13-26-22-16-19(24)9-10-20(21)22/h3-4,7-11,13,16,28H,2,5-6,12,14-15,17H2,1H3,(H,25,26)
InChIKeyLOOYRMRGQKHZCO-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.70
Rot. Bonds10

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

2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol (PubChem CID 11847276) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol
PubChem CID11847276
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol
SMILESCCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1O
InChIInChI=1S/C23H28ClN3O/c1-2-14-27(17-18-7-3-4-8-23(18)28)15-6-5-12-25-21-11-13-26-22-16-19(24)9-10-20(21)22/h3-4,7-11,13,16,28H,2,5-6,12,14-15,17H2,1H3,(H,25,26)
InChIKeyLOOYRMRGQKHZCO-UHFFFAOYSA-N
XLogP5.70
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.70
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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Related Compounds

Amodiaquine
CID 2165
Amodiaquine Hydrochloride
CID 64646
Amopyroquine
CID 25194
Desethylamodiaquine
CID 122068
Tebuquine
CID 71991
5-(7-Chloroquinolin-4-ylamino)-2-diethylaminomethylphenol
CID 2166
4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride
CID 6246
7-Chloro-4-(4-hydroxyanilino)quinoline
CID 224178
Gsk-369796
CID 10316203
Clamoxyquin
CID 18029
Npc488012
CID 16051921
7-chloro-N-(4-ethoxyphenyl)-4-quinolinamine
CID 711950

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol?
The IUPAC name of 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol (CID 11847276) is 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol.
What is the SMILES notation for 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol?
The canonical SMILES for 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol is CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1O.
What is the InChIKey of 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol?
The InChIKey is LOOYRMRGQKHZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-2-14-27(17-18-7-3-4-8-23(18)28)15-6-5-12-25-21-11-13-26-22-16-19(24)9-10-20(21)22/h3-4,7-11,13,16,28H,2,5-6,12,14-15,17H2,1H3,(H,25,26).
What are the key properties of 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol?
2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol has a molecular weight of 397.95 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol is sourced from PubChem (CID 11847276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).