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

C13H17N3O2 — CID 103185912

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O2/c1-4-5-6-7-14-9-12-11(3)13(16(17)18)10(2)8-15-12/h8,14H,6-7,9H2,1-3H3
InChIKeyFMWPRBNHXFTEKW-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.11
Rot. Bonds5

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

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine (PubChem CID 103185912) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine
PubChem CID103185912
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O2/c1-4-5-6-7-14-9-12-11(3)13(16(17)18)10(2)8-15-12/h8,14H,6-7,9H2,1-3H3
InChIKeyFMWPRBNHXFTEKW-UHFFFAOYSA-N
XLogP2.11
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]but-3-en-1-amine
CID 103185857
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
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 103185569
2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol
CID 106309803
2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]ethanamine
CID 106046325
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
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]pent-3-yn-1-amine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine (CID 103185912) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine is CC#CCCNCc1ncc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine?
The InChIKey is FMWPRBNHXFTEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-5-6-7-14-9-12-11(3)13(16(17)18)10(2)8-15-12/h8,14H,6-7,9H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine has a molecular weight of 247.30 g/mol, XLogP of 2.11, 5 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]pent-3-yn-1-amine is sourced from PubChem (CID 103185912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).