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

C10H14BrN3O3 — CID 103519820

IUPAC1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine
SMILESCCC(C)(N)COc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C10H14BrN3O3/c1-3-10(2,12)6-17-9-7(11)4-13-5-8(9)14(15)16/h4-5H,3,6,12H2,1-2H3
InChIKeyYNQYLTZVQSWJIE-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.26
Rot. Bonds5

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

1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine (PubChem CID 103519820) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine.

Molecular Properties

Compound Name1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine
PubChem CID103519820
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine
SMILESCCC(C)(N)COc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C10H14BrN3O3/c1-3-10(2,12)6-17-9-7(11)4-13-5-8(9)14(15)16/h4-5H,3,6,12H2,1-2H3
InChIKeyYNQYLTZVQSWJIE-UHFFFAOYSA-N
XLogP2.26
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.26
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'}

Analyze 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(3-nitro-2-pyridinyl)oxy]butan-2-amine
CID 64571278
2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine
CID 103519802
ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
CID 103519861
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64573165
2-[(3-bromo-5-nitro-4-pyridinyl)oxy]aniline
CID 103519719
2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 103519009
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
CID 64573643
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxymethyl]pentan-3-amine
CID 104508436
2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
CID 64572741
2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
CID 62099516
2-methyl-1-(5-nitroquinolin-6-yl)oxybutan-2-amine
CID 64571499

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine?
The IUPAC name of 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine (CID 103519820) is 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine.
What is the SMILES notation for 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine?
The canonical SMILES for 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine is CCC(C)(N)COc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine?
The InChIKey is YNQYLTZVQSWJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-3-10(2,12)6-17-9-7(11)4-13-5-8(9)14(15)16/h4-5H,3,6,12H2,1-2H3.
What are the key properties of 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine?
1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine has a molecular weight of 304.14 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine is sourced from PubChem (CID 103519820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).