2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol

C15H19N3O3 — CID 62519561

IUPAC2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-3-15(4-2,10-19)17-13-8-7-12-11(6-5-9-16-12)14(13)18(20)21/h5-9,17,19H,3-4,10H2,1-2H3
InChIKeyZOTVOWQXNUGPHI-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.11
Rot. Bonds6

About 2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol

2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol (PubChem CID 62519561) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol
PubChem CID62519561
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-3-15(4-2,10-19)17-13-8-7-12-11(6-5-9-16-12)14(13)18(20)21/h5-9,17,19H,3-4,10H2,1-2H3
InChIKeyZOTVOWQXNUGPHI-UHFFFAOYSA-N
XLogP3.11
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.11
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-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol (CID 62519561) is 2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol is CCC(CC)(CO)Nc1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol?
The InChIKey is ZOTVOWQXNUGPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-15(4-2,10-19)17-13-8-7-12-11(6-5-9-16-12)14(13)18(20)21/h5-9,17,19H,3-4,10H2,1-2H3.
What are the key properties of 2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol?
2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol has a molecular weight of 289.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol is sourced from PubChem (CID 62519561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).