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

C11H16BrN3O3 — CID 113428647

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
SMILESCCC(CCO)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-3-8(4-5-16)14-11-10(12)7(2)9(6-13-11)15(17)18/h6,8,16H,3-5H2,1-2H3,(H,13,14)
InChIKeyCGJKCYZZPBNTNK-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.63
Rot. Bonds6

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

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol (PubChem CID 113428647) 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]pentan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
PubChem CID113428647
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
SMILESCCC(CCO)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H16BrN3O3/c1-3-8(4-5-16)14-11-10(12)7(2)9(6-13-11)15(17)18/h6,8,16H,3-5H2,1-2H3,(H,13,14)
InChIKeyCGJKCYZZPBNTNK-UHFFFAOYSA-N
XLogP2.63
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.63
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'}

Analyze 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol 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-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
CID 104576590
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
3-[(5-chloro-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 115747035
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 104507901
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046856

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol (CID 113428647) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol is CCC(CCO)Nc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol?
The InChIKey is CGJKCYZZPBNTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-3-8(4-5-16)14-11-10(12)7(2)9(6-13-11)15(17)18/h6,8,16H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol has a molecular weight of 318.17 g/mol, XLogP of 2.63, 6 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]pentan-1-ol is sourced from PubChem (CID 113428647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).