N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine

C11H15N3O2 — CID 170496101

IUPACN-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
SMILESCNCCC=Cc1cnc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O2/c1-9-11(14(15)16)7-10(8-13-9)5-3-4-6-12-2/h3,5,7-8,12H,4,6H2,1-2H3
InChIKeyGBBRWEPIXMMAHE-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.92
Rot. Bonds5

About N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine

N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine (PubChem CID 170496101) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
PubChem CID170496101
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC NameN-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
SMILESCNCCC=Cc1cnc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O2/c1-9-11(14(15)16)7-10(8-13-9)5-3-4-6-12-2/h3,5,7-8,12H,4,6H2,1-2H3
InChIKeyGBBRWEPIXMMAHE-UHFFFAOYSA-N
XLogP1.92
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.92
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'}

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Related Compounds

5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455515
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473911
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
3-[4-(methylamino)but-1-enyl]-4-nitroaniline
CID 170496098
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
N-methyl-4-(6-methyl-3-pyridinyl)but-3-en-1-amine
CID 54149645
2,5-dimethyl-3-nitropyridine
CID 12626468
2-methyl-5-(6-methyl-5-nitro-3-pyridinyl)-3-nitropyridine
CID 66524275
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine?
The IUPAC name of N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine (CID 170496101) is N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine.
What is the SMILES notation for N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine?
The canonical SMILES for N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine is CNCCC=Cc1cnc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine?
The InChIKey is GBBRWEPIXMMAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-9-11(14(15)16)7-10(8-13-9)5-3-4-6-12-2/h3,5,7-8,12H,4,6H2,1-2H3.
What are the key properties of N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine?
N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine has a molecular weight of 221.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine is sourced from PubChem (CID 170496101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).