2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride

C26H27ClFN3O2 — CID 56595153

IUPAC2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cccc(CNCCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O.Cl
InChIInChI=1S/C26H26FN3O2.ClH/c1-32-25-5-2-4-20(26(25)31)17-28-13-3-14-29-23-12-15-30-24-16-19(8-11-22(23)24)18-6-9-21(27)10-7-18;/h2,4-12,15-16,28,31H,3,13-14,17H2,1H3,(H,29,30);1H
InChIKeyMOPRIWXHTAXJJZ-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.77
Rot. Bonds9

About 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride

2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride (PubChem CID 56595153) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride
PubChem CID56595153
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Name2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cccc(CNCCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O.Cl
InChIInChI=1S/C26H26FN3O2.ClH/c1-32-25-5-2-4-20(26(25)31)17-28-13-3-14-29-23-12-15-30-24-16-19(8-11-22(23)24)18-6-9-21(27)10-7-18;/h2,4-12,15-16,28,31H,3,13-14,17H2,1H3,(H,29,30);1H
InChIKeyMOPRIWXHTAXJJZ-UHFFFAOYSA-N
XLogP5.77
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.77
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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Related Compounds

2-methoxy-6-[[3-[[7-(4-methoxyphenyl)quinolin-4-yl]amino]propylamino]methyl]phenol;hydrochloride
CID 56594877
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-fluorophenyl)quinolin-4-yl]propane-1,3-diamine
CID 56594357
2-[[3-[[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
CID 162444675
4-[[4-[3-[(2-hydroxy-3-methoxyphenyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile;hydrochloride
CID 56595417
2-[[3-[[7-(cyclohexylmethyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol
CID 56594076
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine;hydrochloride
CID 56595537
2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242
N'-(7-chloroquinolin-4-yl)-N-[(4-methoxy-3-pyridinyl)methyl]propane-1,3-diamine
CID 71761858
N'-[7-(4-fluorophenoxy)quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine;hydrochloride
CID 56595414
2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491524
N'-(7-chloroquinolin-4-yl)-N-[[2-fluoro-3-(5-fluoro-1-benzothiophen-3-yl)phenyl]methyl]propane-1,3-diamine
CID 155552321
N'-(7-chloroquinolin-4-yl)-N-(quinolin-4-ylmethyl)propane-1,3-diamine
CID 102583966

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride (CID 56595153) is 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride is COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O.Cl.
What is the InChIKey of 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride?
The InChIKey is MOPRIWXHTAXJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2.ClH/c1-32-25-5-2-4-20(26(25)31)17-28-13-3-14-29-23-12-15-30-24-16-19(8-11-22(23)24)18-6-9-21(27)10-7-18;/h2,4-12,15-16,28,31H,3,13-14,17H2,1H3,(H,29,30);1H.
What are the key properties of 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride?
2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride has a molecular weight of 467.97 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[7-(4-fluorophenyl)quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 56595153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).