N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine

C20H23Br2N3 — CID 141015690

IUPACN-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine
SMILESCc1c(Br)cc(CNCCCNC2C=Cc3ccccc3N2)cc1Br
InChIInChI=1S/C20H23Br2N3/c1-14-17(21)11-15(12-18(14)22)13-23-9-4-10-24-20-8-7-16-5-2-3-6-19(16)25-20/h2-3,5-8,11-12,20,23-25H,4,9-10,13H2,1H3
InChIKeyFJMGYABPDYDEET-UHFFFAOYSA-N
MW465.23 g/mol
LogP5.05
Rot. Bonds7

About N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine

N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine (PubChem CID 141015690) has the molecular formula C20H23Br2N3 and a molecular weight of 465.23 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine
PubChem CID141015690
Molecular FormulaC20H23Br2N3
Molecular Weight465.23 g/mol
Exact Mass463.03
IUPAC NameN-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine
SMILESCc1c(Br)cc(CNCCCNC2C=Cc3ccccc3N2)cc1Br
InChIInChI=1S/C20H23Br2N3/c1-14-17(21)11-15(12-18(14)22)13-23-9-4-10-24-20-8-7-16-5-2-3-6-19(16)25-20/h2-3,5-8,11-12,20,23-25H,4,9-10,13H2,1H3
InChIKeyFJMGYABPDYDEET-UHFFFAOYSA-N
XLogP5.05
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.23
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine?
The IUPAC name of N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine (CID 141015690) is N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine?
The canonical SMILES for N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine is Cc1c(Br)cc(CNCCCNC2C=Cc3ccccc3N2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine?
The InChIKey is FJMGYABPDYDEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2N3/c1-14-17(21)11-15(12-18(14)22)13-23-9-4-10-24-20-8-7-16-5-2-3-6-19(16)25-20/h2-3,5-8,11-12,20,23-25H,4,9-10,13H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine?
N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine has a molecular weight of 465.23 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methylphenyl)methyl]-N'-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 141015690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).