2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine

C15H20N4O2 — CID 115306174

IUPAC2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine
SMILESCCC(N)(CC)CNc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C15H20N4O2/c1-3-15(16,4-2)10-18-12-7-8-13(19(20)21)14-11(12)6-5-9-17-14/h5-9,18H,3-4,10,16H2,1-2H3
InChIKeyVOOMOWHHTLZMPF-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.07
Rot. Bonds6

About 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine

2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine (PubChem CID 115306174) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine
PubChem CID115306174
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine
SMILESCCC(N)(CC)CNc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C15H20N4O2/c1-3-15(16,4-2)10-18-12-7-8-13(19(20)21)14-11(12)6-5-9-17-14/h5-9,18H,3-4,10,16H2,1-2H3
InChIKeyVOOMOWHHTLZMPF-UHFFFAOYSA-N
XLogP3.07
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine (CID 115306174) is 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine is CCC(N)(CC)CNc1ccc([N+](=O)[O-])c2ncccc12.
What is the InChIKey of 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine?
The InChIKey is VOOMOWHHTLZMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-15(16,4-2)10-18-12-7-8-13(19(20)21)14-11(12)6-5-9-17-14/h5-9,18H,3-4,10,16H2,1-2H3.
What are the key properties of 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine?
2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine has a molecular weight of 288.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine is sourced from PubChem (CID 115306174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).