N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine

C15H18N3O2+ — CID 9029967

IUPACN-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine
SMILESCc1ccc(CN(C)c2[nH+]cccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H17N3O2/c1-11-6-7-13(12(2)9-11)10-17(3)15-14(18(19)20)5-4-8-16-15/h4-9H,10H2,1-3H3/p+1
InChIKeyNEMUDNJJQZLPLQ-UHFFFAOYSA-O
MW272.33 g/mol
LogP2.66
Rot. Bonds4

About N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine

N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine (PubChem CID 9029967) has the molecular formula C15H18N3O2+ and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine
PubChem CID9029967
Molecular FormulaC15H18N3O2+
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine
SMILESCc1ccc(CN(C)c2[nH+]cccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H17N3O2/c1-11-6-7-13(12(2)9-11)10-17(3)15-14(18(19)20)5-4-8-16-15/h4-9H,10H2,1-3H3/p+1
InChIKeyNEMUDNJJQZLPLQ-UHFFFAOYSA-O
XLogP2.66
TPSA60.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
CID 107348277
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9025602
N-(2,6-dimethylphenyl)-2-[methyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide
CID 9195246
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)methanamine
CID 174777427
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-nitropyridin-1-ium-2-amine
CID 9311779
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
N-(5-chloro-2-methylphenyl)-2-[ethyl-(3-nitropyridin-1-ium-2-yl)amino]acetamide
CID 9112894
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione
CID 9279989
N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107036
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
CID 89213889
CID 89213889
1,4-dimethyl-2-nitrobenzene
CID 20849377

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine (CID 9029967) is N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine is Cc1ccc(CN(C)c2[nH+]cccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine?
The InChIKey is NEMUDNJJQZLPLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O2/c1-11-6-7-13(12(2)9-11)10-17(3)15-14(18(19)20)5-4-8-16-15/h4-9H,10H2,1-3H3/p+1.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine?
N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine has a molecular weight of 272.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9029967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).