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

C23H27BrClN3O — CID 45273738

IUPAC4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol
SMILESCCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(Br)ccc1O
InChIInChI=1S/C23H27BrClN3O/c1-2-3-12-28(16-17-14-18(24)5-8-23(17)29)13-4-10-26-21-9-11-27-22-15-19(25)6-7-20(21)22/h5-9,11,14-15,29H,2-4,10,12-13,16H2,1H3,(H,26,27)
InChIKeyISDNLQZIXKBDQS-UHFFFAOYSA-N
MW476.85 g/mol
LogP6.46
Rot. Bonds10

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

4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol (PubChem CID 45273738) has the molecular formula C23H27BrClN3O and a molecular weight of 476.85 g/mol. Its IUPAC name is 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol
PubChem CID45273738
Molecular FormulaC23H27BrClN3O
Molecular Weight476.85 g/mol
Exact Mass475.10
IUPAC Name4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol
SMILESCCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(Br)ccc1O
InChIInChI=1S/C23H27BrClN3O/c1-2-3-12-28(16-17-14-18(24)5-8-23(17)29)13-4-10-26-21-9-11-27-22-15-19(25)6-7-20(21)22/h5-9,11,14-15,29H,2-4,10,12-13,16H2,1H3,(H,26,27)
InChIKeyISDNLQZIXKBDQS-UHFFFAOYSA-N
XLogP6.46
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.85
LogP ≤ 56.46
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'}

Analyze 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Npc488012
CID 16051921
Amodiaquine dihydrochloride dihydrate
CID 16218886
Desethyl isoquine
CID 11450263

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol (CID 45273738) is 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol is CCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol?
The InChIKey is ISDNLQZIXKBDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClN3O/c1-2-3-12-28(16-17-14-18(24)5-8-23(17)29)13-4-10-26-21-9-11-27-22-15-19(25)6-7-20(21)22/h5-9,11,14-15,29H,2-4,10,12-13,16H2,1H3,(H,26,27).
What are the key properties of 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol?
4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol has a molecular weight of 476.85 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[butyl-[3-[(7-chloroquinolin-4-yl)amino]propyl]amino]methyl]phenol is sourced from PubChem (CID 45273738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).