N-(8-hexoxyoctyl)-3-nitropyridin-4-amine

C19H33N3O3 — CID 90319518

IUPACN-(8-hexoxyoctyl)-3-nitropyridin-4-amine
SMILESCCCCCCOCCCCCCCCNc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C19H33N3O3/c1-2-3-4-10-15-25-16-11-8-6-5-7-9-13-21-18-12-14-20-17-19(18)22(23)24/h12,14,17H,2-11,13,15-16H2,1H3,(H,20,21)
InChIKeyXFCFXVYPNVVINF-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.34
Rot. Bonds16

About N-(8-hexoxyoctyl)-3-nitropyridin-4-amine

N-(8-hexoxyoctyl)-3-nitropyridin-4-amine (PubChem CID 90319518) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is N-(8-hexoxyoctyl)-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-(8-hexoxyoctyl)-3-nitropyridin-4-amine
PubChem CID90319518
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC NameN-(8-hexoxyoctyl)-3-nitropyridin-4-amine
SMILESCCCCCCOCCCCCCCCNc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C19H33N3O3/c1-2-3-4-10-15-25-16-11-8-6-5-7-9-13-21-18-12-14-20-17-19(18)22(23)24/h12,14,17H,2-11,13,15-16H2,1H3,(H,20,21)
InChIKeyXFCFXVYPNVVINF-UHFFFAOYSA-N
XLogP5.34
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-butoxyethyl)-3-nitropyridin-4-amine
CID 61175883
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
CID 51892002
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
N-(3-methoxypropyl)-4-nitropyridin-3-amine
CID 123201064
N-cyclopropyl-N'-(3-nitro-4-pyridinyl)ethane-1,2-diamine
CID 62663408
N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28889726
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015

Frequently Asked Questions

What is the IUPAC name of N-(8-hexoxyoctyl)-3-nitropyridin-4-amine?
The IUPAC name of N-(8-hexoxyoctyl)-3-nitropyridin-4-amine (CID 90319518) is N-(8-hexoxyoctyl)-3-nitropyridin-4-amine.
What is the SMILES notation for N-(8-hexoxyoctyl)-3-nitropyridin-4-amine?
The canonical SMILES for N-(8-hexoxyoctyl)-3-nitropyridin-4-amine is CCCCCCOCCCCCCCCNc1ccncc1[N+](=O)[O-].
What is the InChIKey of N-(8-hexoxyoctyl)-3-nitropyridin-4-amine?
The InChIKey is XFCFXVYPNVVINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-2-3-4-10-15-25-16-11-8-6-5-7-9-13-21-18-12-14-20-17-19(18)22(23)24/h12,14,17H,2-11,13,15-16H2,1H3,(H,20,21).
What are the key properties of N-(8-hexoxyoctyl)-3-nitropyridin-4-amine?
N-(8-hexoxyoctyl)-3-nitropyridin-4-amine has a molecular weight of 351.49 g/mol, XLogP of 5.34, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-hexoxyoctyl)-3-nitropyridin-4-amine is sourced from PubChem (CID 90319518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).