3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

C23H28FN3O3 — CID 42423670

IUPAC3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
SMILESCOc1cc2nc(N(C)C)c(CNCCc3cccc(F)c3)cc2c(OC)c1OC
InChIInChI=1S/C23H28FN3O3/c1-27(2)23-16(14-25-10-9-15-7-6-8-17(24)11-15)12-18-19(26-23)13-20(28-3)22(30-5)21(18)29-4/h6-8,11-13,25H,9-10,14H2,1-5H3
InChIKeyFYHFKCVPXBCLIV-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.80
Rot. Bonds9

About 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine (PubChem CID 42423670) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine.

Molecular Properties

Compound Name3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
PubChem CID42423670
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
SMILESCOc1cc2nc(N(C)C)c(CNCCc3cccc(F)c3)cc2c(OC)c1OC
InChIInChI=1S/C23H28FN3O3/c1-27(2)23-16(14-25-10-9-15-7-6-8-17(24)11-15)12-18-19(26-23)13-20(28-3)22(30-5)21(18)29-4/h6-8,11-13,25H,9-10,14H2,1-5H3
InChIKeyFYHFKCVPXBCLIV-UHFFFAOYSA-N
XLogP3.80
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Trimetrexate
CID 5583
Abanoquil
CID 164089
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
6,7-dimethoxy-N-phenylquinazolin-4-amine
CID 3798
N-(3-Iodophyenyl)-6,7-dimethoxyoxy-4-quinazolina
CID 5328201
N-(3-bromophenyl)-5,6,7-trimethoxyquinazolin-4-amine
CID 5328228
N2-hexyl-6,7-dimethoxy-N4-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
CID 137348638
6,7-dimethoxy-N-(3-(trifluoromethyl)phenyl)quinazolin-4-amine
CID 5328202
5-[(6,7-Dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol
CID 5329010
5-[(6,7-Dimethoxyquinazolin-4-yl)amino]-2-methylphenol
CID 10425574
N-benzyl-6,7-dimethoxyquinazolin-4-amine
CID 1474877
11N-112
CID 1474883

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine?
The IUPAC name of 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine (CID 42423670) is 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine.
What is the SMILES notation for 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine?
The canonical SMILES for 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine is COc1cc2nc(N(C)C)c(CNCCc3cccc(F)c3)cc2c(OC)c1OC.
What is the InChIKey of 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine?
The InChIKey is FYHFKCVPXBCLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-27(2)23-16(14-25-10-9-15-7-6-8-17(24)11-15)12-18-19(26-23)13-20(28-3)22(30-5)21(18)29-4/h6-8,11-13,25H,9-10,14H2,1-5H3.
What are the key properties of 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine?
3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine has a molecular weight of 413.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-fluorophenyl)ethylamino]methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine is sourced from PubChem (CID 42423670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).