2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine

C14H17N3O3 — CID 64571499

IUPAC2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine
SMILESCCC(C)(N)COc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-3-14(2,15)9-20-12-7-6-11-10(5-4-8-16-11)13(12)17(18)19/h4-8H,3,9,15H2,1-2H3
InChIKeyAJGYHEPLHIUSKR-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.65
Rot. Bonds5

About 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine

2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine (PubChem CID 64571499) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine.

Molecular Properties

Compound Name2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine
PubChem CID64571499
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine
SMILESCCC(C)(N)COc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-3-14(2,15)9-20-12-7-6-11-10(5-4-8-16-11)13(12)17(18)19/h4-8H,3,9,15H2,1-2H3
InChIKeyAJGYHEPLHIUSKR-UHFFFAOYSA-N
XLogP2.65
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
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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Related Compounds

3-[(5-nitroquinolin-6-yl)oxymethyl]pentan-3-amine
CID 64571925
2-(5-nitroquinolin-6-yl)oxyacetic acid
CID 114335171
2-methyl-1-[(3-nitro-2-pyridinyl)oxy]butan-2-amine
CID 64571278
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
CID 162467591
ethyl 2-(5-nitroquinolin-6-yl)acetate
CID 53419418
N-(2-methoxy-2-methylpropyl)-5-nitroquinolin-6-amine
CID 115658506
5,6-dinitroquinoline
CID 119087514
1-methoxy-3-(5-nitroquinolin-6-yl)propan-2-one
CID 55163543
2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol
CID 62519561
6-iodo-5-nitroquinoline
CID 119093453
5-nitroquinolin-6-ol
CID 3997706
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
CID 64573643

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine?
The IUPAC name of 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine (CID 64571499) is 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine.
What is the SMILES notation for 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine?
The canonical SMILES for 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine is CCC(C)(N)COc1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine?
The InChIKey is AJGYHEPLHIUSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-14(2,15)9-20-12-7-6-11-10(5-4-8-16-11)13(12)17(18)19/h4-8H,3,9,15H2,1-2H3.
What are the key properties of 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine?
2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine has a molecular weight of 275.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine is sourced from PubChem (CID 64571499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).