3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine

C13H18BrN3O2 — CID 103519381

IUPAC3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine
SMILESCC1CCC(Nc2c(Br)cncc2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C13H18BrN3O2/c1-8-3-4-11(9(2)5-8)16-13-10(14)6-15-7-12(13)17(18)19/h6-9,11H,3-5H2,1-2H3,(H,15,16)
InChIKeyJJZOYMREFHPJCC-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.99
Rot. Bonds3

About 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine

3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine (PubChem CID 103519381) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine
PubChem CID103519381
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine
SMILESCC1CCC(Nc2c(Br)cncc2[N+](=O)[O-])C(C)C1
InChIInChI=1S/C13H18BrN3O2/c1-8-3-4-11(9(2)5-8)16-13-10(14)6-15-7-12(13)17(18)19/h6-9,11H,3-5H2,1-2H3,(H,15,16)
InChIKeyJJZOYMREFHPJCC-UHFFFAOYSA-N
XLogP3.99
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-bromo-N-(2-methylcyclopropyl)-5-nitropyridin-4-amine
CID 103877991
3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
CID 103878152
3-bromo-N-(2-methylsulfanylcyclopentyl)-5-nitropyridin-4-amine
CID 114121837
3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine
CID 103519370
3-bromo-5-nitro-N-(2-phenylcyclopropyl)pyridin-4-amine
CID 103519332
3-bromo-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-4-amine
CID 103519427
3-bromo-5-nitro-N-(thian-4-yl)pyridin-4-amine
CID 113343669
N-(2,4-dimethylcyclohexyl)-2,4-difluoro-6-nitroaniline
CID 81310957
3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
CID 103519265
4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
CID 103519286
3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine
CID 133473697
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine (CID 103519381) is 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine is CC1CCC(Nc2c(Br)cncc2[N+](=O)[O-])C(C)C1.
What is the InChIKey of 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine?
The InChIKey is JJZOYMREFHPJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8-3-4-11(9(2)5-8)16-13-10(14)6-15-7-12(13)17(18)19/h6-9,11H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine?
3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine has a molecular weight of 328.21 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine is sourced from PubChem (CID 103519381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).