3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol

C11H16BrN3O3 — CID 104576427

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NC(C)C(C)CO)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-6(5-16)8(3)14-11-10(12)7(2)9(4-13-11)15(17)18/h4,6,8,16H,5H2,1-3H3,(H,13,14)
InChIKeyCWABYOXUCYBUFW-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.49
Rot. Bonds5

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol (PubChem CID 104576427) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
PubChem CID104576427
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NC(C)C(C)CO)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-6(5-16)8(3)14-11-10(12)7(2)9(4-13-11)15(17)18/h4,6,8,16H,5H2,1-3H3,(H,13,14)
InChIKeyCWABYOXUCYBUFW-UHFFFAOYSA-N
XLogP2.49
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113428647
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
CID 104576590
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 104507901
3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 104507839
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 116650589
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
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)amino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol (CID 104576427) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol is Cc1c([N+](=O)[O-])cnc(NC(C)C(C)CO)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol?
The InChIKey is CWABYOXUCYBUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-6(5-16)8(3)14-11-10(12)7(2)9(4-13-11)15(17)18/h4,6,8,16H,5H2,1-3H3,(H,13,14).
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol has a molecular weight of 318.17 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 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)amino]-2-methylbutan-1-ol is sourced from PubChem (CID 104576427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).