N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide

C14H20N2O3 — CID 163160335

IUPACN-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide
SMILESCC(=O)CCc1cc2c(cc1[NH+]([O-])O)CCC(C)N2
InChIInChI=1S/C14H20N2O3/c1-9-3-5-11-8-14(16(18)19)12(6-4-10(2)17)7-13(11)15-9/h7-9,15-16,18H,3-6H2,1-2H3
InChIKeyQSZKIDPOGLUKDO-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.36
Rot. Bonds4

About N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide

N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide (PubChem CID 163160335) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide.

Molecular Properties

Compound NameN-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide
PubChem CID163160335
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide
SMILESCC(=O)CCc1cc2c(cc1[NH+]([O-])O)CCC(C)N2
InChIInChI=1S/C14H20N2O3/c1-9-3-5-11-8-14(16(18)19)12(6-4-10(2)17)7-13(11)15-9/h7-9,15-16,18H,3-6H2,1-2H3
InChIKeyQSZKIDPOGLUKDO-UHFFFAOYSA-N
XLogP1.36
TPSA76.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide?
The IUPAC name of N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide (CID 163160335) is N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide.
What is the SMILES notation for N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide?
The canonical SMILES for N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide is CC(=O)CCc1cc2c(cc1[NH+]([O-])O)CCC(C)N2.
What is the InChIKey of N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide?
The InChIKey is QSZKIDPOGLUKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-3-5-11-8-14(16(18)19)12(6-4-10(2)17)7-13(11)15-9/h7-9,15-16,18H,3-6H2,1-2H3.
What are the key properties of N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide?
N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide has a molecular weight of 264.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide is sourced from PubChem (CID 163160335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).