N-(5-methylhexyl)-3-nitropyridin-4-amine

C12H19N3O2 — CID 79003361

IUPACN-(5-methylhexyl)-3-nitropyridin-4-amine
SMILESCC(C)CCCCNc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-10(2)5-3-4-7-14-11-6-8-13-9-12(11)15(16)17/h6,8-10H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyOSUXAJGZCKFFTD-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.23
Rot. Bonds7

About N-(5-methylhexyl)-3-nitropyridin-4-amine

N-(5-methylhexyl)-3-nitropyridin-4-amine (PubChem CID 79003361) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-(5-methylhexyl)-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-(5-methylhexyl)-3-nitropyridin-4-amine
PubChem CID79003361
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN-(5-methylhexyl)-3-nitropyridin-4-amine
SMILESCC(C)CCCCNc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-10(2)5-3-4-7-14-11-6-8-13-9-12(11)15(16)17/h6,8-10H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyOSUXAJGZCKFFTD-UHFFFAOYSA-N
XLogP3.23
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28889726
N-(8-hexoxyoctyl)-3-nitropyridin-4-amine
CID 90319518
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
3-methyl-N-(7-methyloctyl)pyridin-4-amine
CID 107816087
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
N-(2-butoxyethyl)-3-nitropyridin-4-amine
CID 61175883
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
CID 51892002

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexyl)-3-nitropyridin-4-amine?
The IUPAC name of N-(5-methylhexyl)-3-nitropyridin-4-amine (CID 79003361) is N-(5-methylhexyl)-3-nitropyridin-4-amine.
What is the SMILES notation for N-(5-methylhexyl)-3-nitropyridin-4-amine?
The canonical SMILES for N-(5-methylhexyl)-3-nitropyridin-4-amine is CC(C)CCCCNc1ccncc1[N+](=O)[O-].
What is the InChIKey of N-(5-methylhexyl)-3-nitropyridin-4-amine?
The InChIKey is OSUXAJGZCKFFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-10(2)5-3-4-7-14-11-6-8-13-9-12(11)15(16)17/h6,8-10H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of N-(5-methylhexyl)-3-nitropyridin-4-amine?
N-(5-methylhexyl)-3-nitropyridin-4-amine has a molecular weight of 237.30 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexyl)-3-nitropyridin-4-amine is sourced from PubChem (CID 79003361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).