N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine

C20H23BrN4 — CID 166321836

IUPACN'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine
SMILESCc1ccc(NCCNc2nc3ccc(Br)cc3cc2C(C)C)nc1
InChIInChI=1S/C20H23BrN4/c1-13(2)17-11-15-10-16(21)5-6-18(15)25-20(17)23-9-8-22-19-7-4-14(3)12-24-19/h4-7,10-13H,8-9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyLOAUTSNFMGGNMG-UHFFFAOYSA-N
MW399.34 g/mol
LogP5.35
Rot. Bonds6

About N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine

N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine (PubChem CID 166321836) has the molecular formula C20H23BrN4 and a molecular weight of 399.34 g/mol. Its IUPAC name is N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine
PubChem CID166321836
Molecular FormulaC20H23BrN4
Molecular Weight399.34 g/mol
Exact Mass398.11
IUPAC NameN'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine
SMILESCc1ccc(NCCNc2nc3ccc(Br)cc3cc2C(C)C)nc1
InChIInChI=1S/C20H23BrN4/c1-13(2)17-11-15-10-16(21)5-6-18(15)25-20(17)23-9-8-22-19-7-4-14(3)12-24-19/h4-7,10-13H,8-9H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyLOAUTSNFMGGNMG-UHFFFAOYSA-N
XLogP5.35
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 55.35
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'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine (CID 166321836) is N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine is Cc1ccc(NCCNc2nc3ccc(Br)cc3cc2C(C)C)nc1.
What is the InChIKey of N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is LOAUTSNFMGGNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4/c1-13(2)17-11-15-10-16(21)5-6-18(15)25-20(17)23-9-8-22-19-7-4-14(3)12-24-19/h4-7,10-13H,8-9H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine?
N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 399.34 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-bromo-3-propan-2-ylquinolin-2-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 166321836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).