N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine

C21H27N3O — CID 56593941

IUPACN-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine
SMILESCC(C)Cc1ccc2c(NCCCNCc3ccco3)ccnc2c1
InChIInChI=1S/C21H27N3O/c1-16(2)13-17-6-7-19-20(8-11-24-21(19)14-17)23-10-4-9-22-15-18-5-3-12-25-18/h3,5-8,11-12,14,16,22H,4,9-10,13,15H2,1-2H3,(H,23,24)
InChIKeyBWZOVFVBRUDUTM-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.62
Rot. Bonds9

About N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine

N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593941) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine
PubChem CID56593941
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine
SMILESCC(C)Cc1ccc2c(NCCCNCc3ccco3)ccnc2c1
InChIInChI=1S/C21H27N3O/c1-16(2)13-17-6-7-19-20(8-11-24-21(19)14-17)23-10-4-9-22-15-18-5-3-12-25-18/h3,5-8,11-12,14,16,22H,4,9-10,13,15H2,1-2H3,(H,23,24)
InChIKeyBWZOVFVBRUDUTM-UHFFFAOYSA-N
XLogP4.62
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.62
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-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine (CID 56593941) is N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine is CC(C)Cc1ccc2c(NCCCNCc3ccco3)ccnc2c1.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is BWZOVFVBRUDUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16(2)13-17-6-7-19-20(8-11-24-21(19)14-17)23-10-4-9-22-15-18-5-3-12-25-18/h3,5-8,11-12,14,16,22H,4,9-10,13,15H2,1-2H3,(H,23,24).
What are the key properties of N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine?
N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 337.47 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-[7-(2-methylpropyl)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).