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

C12H15N3O2 — CID 103185915

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O2/c1-5-9(3)13-7-11-10(4)12(15(16)17)8(2)6-14-11/h1,6,9,13H,7H2,2-4H3
InChIKeyOUPRJNUNMAKBDX-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.72
Rot. Bonds4

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

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine (PubChem CID 103185915) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
PubChem CID103185915
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O2/c1-5-9(3)13-7-11-10(4)12(15(16)17)8(2)6-14-11/h1,6,9,13H,7H2,2-4H3
InChIKeyOUPRJNUNMAKBDX-UHFFFAOYSA-N
XLogP1.72
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]but-3-yn-2-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-methylpentan-2-amine
CID 103185579
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol
CID 103185836
3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 103185605
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-pyridin-3-ylethanamine
CID 103185520
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
CID 103185873
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]-2,5-dimethylpyrrol-1-amine
CID 103185755
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine (CID 103185915) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine is C#CC(C)NCc1ncc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine?
The InChIKey is OUPRJNUNMAKBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-5-9(3)13-7-11-10(4)12(15(16)17)8(2)6-14-11/h1,6,9,13H,7H2,2-4H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine has a molecular weight of 233.27 g/mol, XLogP of 1.72, 4 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-yn-2-amine is sourced from PubChem (CID 103185915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).