4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine

C12H17N3O3 — CID 79176132

IUPAC4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILESCc1cc(NCC2CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-6-12(14-8-11(9)15(16)17)13-7-10-2-4-18-5-3-10/h6,8,10H,2-5,7H2,1H3,(H,13,14)
InChIKeyXSYCCVAJYHYQEJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.14
Rot. Bonds4

About 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine

4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine (PubChem CID 79176132) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
PubChem CID79176132
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILESCc1cc(NCC2CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-6-12(14-8-11(9)15(16)17)13-7-10-2-4-18-5-3-10/h6,8,10H,2-5,7H2,1H3,(H,13,14)
InChIKeyXSYCCVAJYHYQEJ-UHFFFAOYSA-N
XLogP2.14
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
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

4-methyl-5-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79173840
N-(cyclopropylmethyl)-5-methyl-4-nitropyridin-2-amine
CID 83267584
2-[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]piperidin-1-yl]ethanol
CID 133329211
N-[(2-tert-butyloxolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339782
4-methyl-5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridin-2-amine
CID 133486685
4-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitropyridin-2-amine
CID 115669034
4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine
CID 133339951
5-methyl-4-nitro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 83269750
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339346
2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
CID 79176047
2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 79176232
4-methyl-N-(morpholin-2-ylmethyl)-5-nitropyridin-2-amine
CID 115324081

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine (CID 79176132) is 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine is Cc1cc(NCC2CCOCC2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine?
The InChIKey is XSYCCVAJYHYQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-6-12(14-8-11(9)15(16)17)13-7-10-2-4-18-5-3-10/h6,8,10H,2-5,7H2,1H3,(H,13,14).
What are the key properties of 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine?
4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine has a molecular weight of 251.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 79176132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).