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

C12H18BrN3O3 — CID 104507854

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NC(CO)CC(C)C)c1Br
InChIInChI=1S/C12H18BrN3O3/c1-7(2)4-9(6-17)15-12-11(13)8(3)10(5-14-12)16(18)19/h5,7,9,17H,4,6H2,1-3H3,(H,14,15)
InChIKeyFGAIEXKDTRJLEZ-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.88
Rot. Bonds6

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

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol (PubChem CID 104507854) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
PubChem CID104507854
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NC(CO)CC(C)C)c1Br
InChIInChI=1S/C12H18BrN3O3/c1-7(2)4-9(6-17)15-12-11(13)8(3)10(5-14-12)16(18)19/h5,7,9,17H,4,6H2,1-3H3,(H,14,15)
InChIKeyFGAIEXKDTRJLEZ-UHFFFAOYSA-N
XLogP2.88
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.88
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]butan-1-ol
CID 113420641
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 104507901
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113428647
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
CID 104576590
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol (CID 104507854) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol is Cc1c([N+](=O)[O-])cnc(NC(CO)CC(C)C)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol?
The InChIKey is FGAIEXKDTRJLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-7(2)4-9(6-17)15-12-11(13)8(3)10(5-14-12)16(18)19/h5,7,9,17H,4,6H2,1-3H3,(H,14,15).
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol has a molecular weight of 332.20 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol is sourced from PubChem (CID 104507854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).