4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium

C14H21N2O3+ — CID 2296968

IUPAC4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-8-15-9-4-5-10-19-14-7-6-12(2)11-13(14)16(17)18/h3,6-7,11,15H,1,4-5,8-10H2,2H3/p+1
InChIKeyVEOLXQJODKLJIN-UHFFFAOYSA-O
MW265.33 g/mol
LogP1.81
Rot. Bonds9

About 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium

4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium (PubChem CID 2296968) has the molecular formula C14H21N2O3+ and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium.

Molecular Properties

Compound Name4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium
PubChem CID2296968
Molecular FormulaC14H21N2O3+
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium
SMILESC=CC[NH2+]CCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-8-15-9-4-5-10-19-14-7-6-12(2)11-13(14)16(17)18/h3,6-7,11,15H,1,4-5,8-10H2,2H3/p+1
InChIKeyVEOLXQJODKLJIN-UHFFFAOYSA-O
XLogP1.81
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1,3-dimethoxy-2-[3-(4-methyl-2-nitrophenoxy)propoxy]benzene
CID 2283370
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570
1-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methyl-2-nitrobenzene
CID 2284208
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609
1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2284165
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
N'-hydroxy-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium?
The IUPAC name of 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium (CID 2296968) is 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium.
What is the SMILES notation for 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium?
The canonical SMILES for 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium is C=CC[NH2+]CCCCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium?
The InChIKey is VEOLXQJODKLJIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O3/c1-3-8-15-9-4-5-10-19-14-7-6-12(2)11-13(14)16(17)18/h3,6-7,11,15H,1,4-5,8-10H2,2H3/p+1.
What are the key properties of 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium?
4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium has a molecular weight of 265.33 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-nitrophenoxy)butyl-prop-2-enylazanium is sourced from PubChem (CID 2296968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).