N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine

C20H21BrN4 — CID 166382287

IUPACN'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine
SMILESCc1ccc(NCCNc2cc(C3CC3)nc3c(Br)cccc23)nc1
InChIInChI=1S/C20H21BrN4/c1-13-5-8-19(24-12-13)23-10-9-22-18-11-17(14-6-7-14)25-20-15(18)3-2-4-16(20)21/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,22,25)(H,23,24)
InChIKeyFVHKSQDIAWLHED-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.10
Rot. Bonds6

About N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine

N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine (PubChem CID 166382287) has the molecular formula C20H21BrN4 and a molecular weight of 397.32 g/mol. Its IUPAC name is N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine
PubChem CID166382287
Molecular FormulaC20H21BrN4
Molecular Weight397.32 g/mol
Exact Mass396.09
IUPAC NameN'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine
SMILESCc1ccc(NCCNc2cc(C3CC3)nc3c(Br)cccc23)nc1
InChIInChI=1S/C20H21BrN4/c1-13-5-8-19(24-12-13)23-10-9-22-18-11-17(14-6-7-14)25-20-15(18)3-2-4-16(20)21/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,22,25)(H,23,24)
InChIKeyFVHKSQDIAWLHED-UHFFFAOYSA-N
XLogP5.10
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.10
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'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine (CID 166382287) is N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine is Cc1ccc(NCCNc2cc(C3CC3)nc3c(Br)cccc23)nc1.
What is the InChIKey of N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is FVHKSQDIAWLHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4/c1-13-5-8-19(24-12-13)23-10-9-22-18-11-17(14-6-7-14)25-20-15(18)3-2-4-16(20)21/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine?
N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 397.32 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(8-bromo-2-cyclopropylquinolin-4-yl)-N-(5-methyl-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 166382287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).