butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium

C16H21N2O3+ — CID 7443225

IUPACbutyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
SMILESCCCC[NH+](C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H20N2O3/c1-3-4-10-17(2)12-15-8-9-16(21-15)13-6-5-7-14(11-13)18(19)20/h5-9,11H,3-4,10,12H2,1-2H3/p+1
InChIKeyRWSTVYYIDFGAQC-UHFFFAOYSA-O
MW289.36 g/mol
LogP2.67
Rot. Bonds7

About butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium

butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium (PubChem CID 7443225) has the molecular formula C16H21N2O3+ and a molecular weight of 289.36 g/mol. Its IUPAC name is butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Namebutyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
PubChem CID7443225
Molecular FormulaC16H21N2O3+
Molecular Weight289.36 g/mol
Exact Mass289.15
IUPAC Namebutyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
SMILESCCCC[NH+](C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C16H20N2O3/c1-3-4-10-17(2)12-15-8-9-16(21-15)13-6-5-7-14(11-13)18(19)20/h5-9,11H,3-4,10,12H2,1-2H3/p+1
InChIKeyRWSTVYYIDFGAQC-UHFFFAOYSA-O
XLogP2.67
TPSA60.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
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

ethyl N-[[5-(3-nitrophenyl)furan-2-yl]methyl]carbamate
CID 57172800
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
3-ethyl-5-(3-nitrophenyl)-1,3-oxazol-2-one
CID 154683486
2-[methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]amino]propanoic acid
CID 122036952
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
(2R)-N'-hydroxy-N-[[[5-(3-nitrophenyl)furan-2-carbonyl]amino]methyl]-2-pentylbutanediamide
CID 141460901
butyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 5262308
N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 28670712
2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone
CID 170860008
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
1-[5-(3,5-dinitrophenyl)furan-2-yl]propan-2-amine
CID 63084607
5-(3-nitrophenyl)furan-2-carbothioamide
CID 82118861

Frequently Asked Questions

What is the IUPAC name of butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium?
The IUPAC name of butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium (CID 7443225) is butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium?
The canonical SMILES for butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium is CCCC[NH+](C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium?
The InChIKey is RWSTVYYIDFGAQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2O3/c1-3-4-10-17(2)12-15-8-9-16(21-15)13-6-5-7-14(11-13)18(19)20/h5-9,11H,3-4,10,12H2,1-2H3/p+1.
What are the key properties of butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium?
butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium has a molecular weight of 289.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 7443225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).