N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine

C12H17N3O2 — CID 103185857

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
SMILESC=CCCNCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H17N3O2/c1-4-5-6-13-8-11-10(3)12(15(16)17)9(2)7-14-11/h4,7,13H,1,5-6,8H2,2-3H3
InChIKeyJVQGGTJIUNLFGU-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.27
Rot. Bonds6

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine (PubChem CID 103185857) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
PubChem CID103185857
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
SMILESC=CCCNCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H17N3O2/c1-4-5-6-13-8-11-10(3)12(15(16)17)9(2)7-14-11/h4,7,13H,1,5-6,8H2,2-3H3
InChIKeyJVQGGTJIUNLFGU-UHFFFAOYSA-N
XLogP2.27
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine
CID 103185912
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 103185555
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437
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]-3-methylsulfanylbutan-1-amine
CID 103185886
2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]ethanamine
CID 106046325
2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol
CID 106309803
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
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]-2-methylsulfinylpropan-1-amine
CID 103185873
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176389

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine (CID 103185857) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine is C=CCCNCc1ncc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine?
The InChIKey is JVQGGTJIUNLFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-5-6-13-8-11-10(3)12(15(16)17)9(2)7-14-11/h4,7,13H,1,5-6,8H2,2-3H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine has a molecular weight of 235.29 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine is sourced from PubChem (CID 103185857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).