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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Related Compounds

CID 25265637
CID 25265637
CID 3075611
CID 3075611
CID 521938
CID 521938
CID 125497
CID 125497
CID 73050850
CID 73050850
CID 16077296
CID 16077296
CID 91938067
CID 91938067
CID 453054
CID 453054
CID 223614
CID 223614
CID 5330486
CID 5330486
CID 10496398
CID 10496398
CID 52941983
CID 52941983

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).