ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium

C13H19N2O2+ — CID 6938252

IUPACethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium
SMILESC=C(C)C[NH+](CC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O2/c1-4-14(9-11(2)3)10-12-5-7-13(8-6-12)15(16)17/h5-8H,2,4,9-10H2,1,3H3/p+1
InChIKeyQZVQBDLZDTVALB-UHFFFAOYSA-O
MW235.31 g/mol
LogP1.58
Rot. Bonds6

About ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium

ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium (PubChem CID 6938252) has the molecular formula C13H19N2O2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Nameethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium
PubChem CID6938252
Molecular FormulaC13H19N2O2+
Molecular Weight235.31 g/mol
Exact Mass235.14
IUPAC Nameethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium
SMILESC=C(C)C[NH+](CC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O2/c1-4-14(9-11(2)3)10-12-5-7-13(8-6-12)15(16)17/h5-8H,2,4,9-10H2,1,3H3/p+1
InChIKeyQZVQBDLZDTVALB-UHFFFAOYSA-O
XLogP1.58
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium
CID 173051919
2-methyl-N-[(4-nitrophenyl)methyl]prop-2-en-1-amine
CID 62331333
azane;1-ethyl-4-nitrobenzene
CID 19043225
N-ethyl-N-(2-methylprop-2-enyl)-2-(4-nitrophenyl)acetamide
CID 134013284
1-(5-methyl-4-methylidenehexyl)-4-nitrobenzene
CID 177187626
ethane;1-nitro-4-propylbenzene
CID 123575523
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
CID 144943436
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
CID 9003026
dideuterio-(4-nitrophenyl)methanol
CID 10241023
potassium 2-(4-nitrophenyl)acetate
CID 15261201
ethanol;1-methyl-4-nitrobenzene
CID 91088173
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168

Frequently Asked Questions

What is the IUPAC name of ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium?
The IUPAC name of ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium (CID 6938252) is ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium.
What is the SMILES notation for ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium?
The canonical SMILES for ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium is C=C(C)C[NH+](CC)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium?
The InChIKey is QZVQBDLZDTVALB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O2/c1-4-14(9-11(2)3)10-12-5-7-13(8-6-12)15(16)17/h5-8H,2,4,9-10H2,1,3H3/p+1.
What are the key properties of ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium?
ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium has a molecular weight of 235.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-methylprop-2-enyl)-[(4-nitrophenyl)methyl]azanium is sourced from PubChem (CID 6938252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).