N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

C13H19N3O4 — CID 103185557

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESCc1cnc(CNCC2COCCO2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9-5-15-12(10(2)13(9)16(17)18)7-14-6-11-8-19-3-4-20-11/h5,11,14H,3-4,6-8H2,1-2H3
InChIKeyHLJLNVHEYFNTIF-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.11
Rot. Bonds5

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (PubChem CID 103185557) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
PubChem CID103185557
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESCc1cnc(CNCC2COCCO2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-9-5-15-12(10(2)13(9)16(17)18)7-14-6-11-8-19-3-4-20-11/h5,11,14H,3-4,6-8H2,1-2H3
InChIKeyHLJLNVHEYFNTIF-UHFFFAOYSA-N
XLogP1.11
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine
CID 103185781
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine
CID 103185680
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 103185558
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 103185569
3-[[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]methyl]cyclohexan-1-ol
CID 106132301
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025324
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 106010877
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 103185852
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
1-(1,4-dioxan-2-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 113375007
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103185657

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (CID 103185557) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is Cc1cnc(CNCC2COCCO2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The InChIKey is HLJLNVHEYFNTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9-5-15-12(10(2)13(9)16(17)18)7-14-6-11-8-19-3-4-20-11/h5,11,14H,3-4,6-8H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine has a molecular weight of 281.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 103185557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).