3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine

C12H18BrN3O3 — CID 104508436

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C12H18BrN3O3/c1-4-12(14,5-2)7-19-11-10(13)8(3)9(6-15-11)16(17)18/h6H,4-5,7,14H2,1-3H3
InChIKeyBJUBJOQFEUJINP-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.96
Rot. Bonds6

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine (PubChem CID 104508436) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
PubChem CID104508436
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
SMILESCCC(N)(CC)COc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C12H18BrN3O3/c1-4-12(14,5-2)7-19-11-10(13)8(3)9(6-15-11)16(17)18/h6H,4-5,7,14H2,1-3H3
InChIKeyBJUBJOQFEUJINP-UHFFFAOYSA-N
XLogP2.96
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.96
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-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine
CID 104508424
N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine
CID 113420698
3-[(4-methyl-3-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
CID 64572343
3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 104508429
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 103594366
3-bromo-4-methyl-5-nitro-2-pyrrolidin-3-yloxypyridine
CID 104508420
ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate
CID 104571369
3-bromo-4-methyl-5-nitro-2-piperidin-3-yloxypyridine
CID 104508427
3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
CID 113420700
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine
CID 103519820

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine (CID 104508436) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine is CCC(N)(CC)COc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine?
The InChIKey is BJUBJOQFEUJINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-4-12(14,5-2)7-19-11-10(13)8(3)9(6-15-11)16(17)18/h6H,4-5,7,14H2,1-3H3.
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine has a molecular weight of 332.20 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine is sourced from PubChem (CID 104508436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).