3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile

C14H20N4O2 — CID 103185935

IUPAC3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ncc(C)c([N+](=O)[O-])c1C)CC(C)C#N
InChIInChI=1S/C14H20N4O2/c1-5-17(8-10(2)6-15)9-13-12(4)14(18(19)20)11(3)7-16-13/h7,10H,5,8-9H2,1-4H3
InChIKeyGVEKKAJMTZEHBK-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.59
Rot. Bonds6

About 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile (PubChem CID 103185935) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile
PubChem CID103185935
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ncc(C)c([N+](=O)[O-])c1C)CC(C)C#N
InChIInChI=1S/C14H20N4O2/c1-5-17(8-10(2)6-15)9-13-12(4)14(18(19)20)11(3)7-16-13/h7,10H,5,8-9H2,1-4H3
InChIKeyGVEKKAJMTZEHBK-UHFFFAOYSA-N
XLogP2.59
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile 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

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid
CID 103186224
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-pentan-3-ylamino]ethanol
CID 103182719
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
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]-3-methylpentan-2-amine
CID 103185579
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine
CID 103186145

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile (CID 103185935) is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile is CCN(Cc1ncc(C)c([N+](=O)[O-])c1C)CC(C)C#N.
What is the InChIKey of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is GVEKKAJMTZEHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-5-17(8-10(2)6-15)9-13-12(4)14(18(19)20)11(3)7-16-13/h7,10H,5,8-9H2,1-4H3.
What are the key properties of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile?
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile has a molecular weight of 276.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 103185935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).