N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine

C11H16BrN3O3 — CID 113420698

IUPACN-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine
SMILESCc1c([N+](=O)[O-])cnc(OCCNC(C)C)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-7(2)13-4-5-18-11-10(12)8(3)9(6-14-11)15(16)17/h6-7,13H,4-5H2,1-3H3
InChIKeySKFHBIHOAOQREL-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.44
Rot. Bonds6

About N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine

N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine (PubChem CID 113420698) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine
PubChem CID113420698
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC NameN-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine
SMILESCc1c([N+](=O)[O-])cnc(OCCNC(C)C)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-7(2)13-4-5-18-11-10(12)8(3)9(6-14-11)15(16)17/h6-7,13H,4-5H2,1-3H3
InChIKeySKFHBIHOAOQREL-UHFFFAOYSA-N
XLogP2.44
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine
CID 104508424
5-nitro-6-[2-(propan-2-ylamino)ethoxy]pyridine-3-carbonitrile
CID 103473272
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
CID 104508436
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 104508429
N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
CID 43379417
N-[2-[(6-nitro-3-pyridinyl)oxy]ethyl]propan-2-amine
CID 115001598
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
4-methyl-5-nitro-2-propan-2-yloxypyridin-3-amine
CID 175382524
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine (CID 113420698) is N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine is Cc1c([N+](=O)[O-])cnc(OCCNC(C)C)c1Br.
What is the InChIKey of N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine?
The InChIKey is SKFHBIHOAOQREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-7(2)13-4-5-18-11-10(12)8(3)9(6-14-11)15(16)17/h6-7,13H,4-5H2,1-3H3.
What are the key properties of N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine?
N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine has a molecular weight of 318.17 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine is sourced from PubChem (CID 113420698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).