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

C14H21N3O4 — CID 103185852

IUPAC1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2ncc(C)c([N+](=O)[O-])c2C)CCOC1
InChIInChI=1S/C14H21N3O4/c1-10-6-16-12(11(2)13(10)17(18)19)7-15-8-14(20-3)4-5-21-9-14/h6,15H,4-5,7-9H2,1-3H3
InChIKeyRBCRHUGVLLGNGF-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.50
Rot. Bonds6

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

1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (PubChem CID 103185852) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
PubChem CID103185852
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2ncc(C)c([N+](=O)[O-])c2C)CCOC1
InChIInChI=1S/C14H21N3O4/c1-10-6-16-12(11(2)13(10)17(18)19)7-15-8-14(20-3)4-5-21-9-14/h6,15H,4-5,7-9H2,1-3H3
InChIKeyRBCRHUGVLLGNGF-UHFFFAOYSA-N
XLogP1.50
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.50
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]-1-(1,4-dioxan-2-yl)methanamine
CID 103185557
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
1-(1,5-dimethylpyrazol-4-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113443313
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 103185569
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine
CID 103185781
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176389
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103185657
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 106010877
N-[(3-methoxyoxolan-3-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103438062
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The IUPAC name of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (CID 103185852) is 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is COC1(CNCc2ncc(C)c([N+](=O)[O-])c2C)CCOC1.
What is the InChIKey of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The InChIKey is RBCRHUGVLLGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10-6-16-12(11(2)13(10)17(18)19)7-15-8-14(20-3)4-5-21-9-14/h6,15H,4-5,7-9H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine has a molecular weight of 295.34 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is sourced from PubChem (CID 103185852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).