N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine

C15H19N4O2+ — CID 9108750

IUPACN'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNc1[nH+]cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H18N4O2/c1-18(13-7-3-2-4-8-13)12-6-11-17-15-14(19(20)21)9-5-10-16-15/h2-5,7-10H,6,11-12H2,1H3,(H,16,17)/p+1
InChIKeyUERQGIMXEXBEOB-UHFFFAOYSA-O
MW287.34 g/mol
LogP2.35
Rot. Bonds7

About N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine

N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine (PubChem CID 9108750) has the molecular formula C15H19N4O2+ and a molecular weight of 287.34 g/mol. Its IUPAC name is N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
PubChem CID9108750
Molecular FormulaC15H19N4O2+
Molecular Weight287.34 g/mol
Exact Mass287.15
IUPAC NameN'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNc1[nH+]cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H18N4O2/c1-18(13-7-3-2-4-8-13)12-6-11-17-15-14(19(20)21)9-5-10-16-15/h2-5,7-10H,6,11-12H2,1H3,(H,16,17)/p+1
InChIKeyUERQGIMXEXBEOB-UHFFFAOYSA-O
XLogP2.35
TPSA72.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.35
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

dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium
CID 9025762
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
CID 9108749
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 25395219
N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113536
N'-methyl-N-(2-nitro-3-pyridinyl)-N'-phenylpropane-1,3-diamine
CID 115585416
N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine
CID 8565440
3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine
CID 9211227
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9023742
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113187
3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile
CID 133478637

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine?
The IUPAC name of N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine (CID 9108750) is N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine is CN(CCCNc1[nH+]cccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine?
The InChIKey is UERQGIMXEXBEOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N4O2/c1-18(13-7-3-2-4-8-13)12-6-11-17-15-14(19(20)21)9-5-10-16-15/h2-5,7-10H,6,11-12H2,1H3,(H,16,17)/p+1.
What are the key properties of N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine?
N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine has a molecular weight of 287.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 9108750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).