3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine

C9H12BrN3O3 — CID 104508424

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine
SMILESCc1c([N+](=O)[O-])cnc(OCCCN)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-6-7(13(14)15)5-12-9(8(6)10)16-4-2-3-11/h5H,2-4,11H2,1H3
InChIKeyJNZQSSHKEMLLCH-UHFFFAOYSA-N
MW290.12 g/mol
LogP1.79
Rot. Bonds5

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine (PubChem CID 104508424) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine
PubChem CID104508424
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine
SMILESCc1c([N+](=O)[O-])cnc(OCCCN)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-6-7(13(14)15)5-12-9(8(6)10)16-4-2-3-11/h5H,2-4,11H2,1H3
InChIKeyJNZQSSHKEMLLCH-UHFFFAOYSA-N
XLogP1.79
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 51.79
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

N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine
CID 113420698
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
CID 104508436
3-bromo-4-methyl-5-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 104508429
3-bromo-4-methyl-5-nitro-2-pyrrolidin-3-yloxypyridine
CID 104508420
4-methyl-5-nitro-2-propan-2-yloxypyridin-3-amine
CID 175382524
3-bromo-4-methyl-5-nitro-2-piperidin-3-yloxypyridine
CID 104508427
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 104508299
3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
CID 113420700
3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507703
ethyl 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate
CID 104571369
2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethanamine
CID 62476059
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine (CID 104508424) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine is Cc1c([N+](=O)[O-])cnc(OCCCN)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine?
The InChIKey is JNZQSSHKEMLLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-6-7(13(14)15)5-12-9(8(6)10)16-4-2-3-11/h5H,2-4,11H2,1H3.
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine has a molecular weight of 290.12 g/mol, XLogP of 1.79, 5 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)oxy]propan-1-amine is sourced from PubChem (CID 104508424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).