N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine

C24H30FN3O — CID 56593653

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CC(C)C)ccc12
InChIInChI=1S/C24H30FN3O/c1-17(2)13-18-5-7-21-22(9-12-28-23(21)14-18)27-11-4-10-26-16-19-15-20(25)6-8-24(19)29-3/h5-9,12,14-15,17,26H,4,10-11,13,16H2,1-3H3,(H,27,28)
InChIKeyPDSJZBJTEUCZPN-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.17
Rot. Bonds10

About N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593653) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine
PubChem CID56593653
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CC(C)C)ccc12
InChIInChI=1S/C24H30FN3O/c1-17(2)13-18-5-7-21-22(9-12-28-23(21)14-18)27-11-4-10-26-16-19-15-20(25)6-8-24(19)29-3/h5-9,12,14-15,17,26H,4,10-11,13,16H2,1-3H3,(H,27,28)
InChIKeyPDSJZBJTEUCZPN-UHFFFAOYSA-N
XLogP5.17
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine (CID 56593653) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(CC(C)C)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is PDSJZBJTEUCZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O/c1-17(2)13-18-5-7-21-22(9-12-28-23(21)14-18)27-11-4-10-26-16-19-15-20(25)6-8-24(19)29-3/h5-9,12,14-15,17,26H,4,10-11,13,16H2,1-3H3,(H,27,28).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 395.52 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).