2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium

C14H21N4O+ — CID 145102078

IUPAC2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium
SMILESC=C/[N+](=C\NC)CCN1CCOc2cc(N)ccc21
InChIInChI=1S/C14H20N4O/c1-3-17(11-16-2)6-7-18-8-9-19-14-10-12(15)4-5-13(14)18/h3-5,10-11H,1,6-9,15H2,2H3/p+1
InChIKeyPPEIZBVVBLVFFH-UHFFFAOYSA-O
MW261.35 g/mol
LogP0.87
Rot. Bonds5

About 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium

2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium (PubChem CID 145102078) has the molecular formula C14H21N4O+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium.

Molecular Properties

Compound Name2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium
PubChem CID145102078
Molecular FormulaC14H21N4O+
Molecular Weight261.35 g/mol
Exact Mass261.17
IUPAC Name2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium
SMILESC=C/[N+](=C\NC)CCN1CCOc2cc(N)ccc21
InChIInChI=1S/C14H20N4O/c1-3-17(11-16-2)6-7-18-8-9-19-14-10-12(15)4-5-13(14)18/h3-5,10-11H,1,6-9,15H2,2H3/p+1
InChIKeyPPEIZBVVBLVFFH-UHFFFAOYSA-O
XLogP0.87
TPSA53.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888984
4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 141485340
N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 118888980
[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane
CID 145102076
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine
CID 158828990
2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol
CID 145102062
4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428305
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167
7-methyl-3,4,5,6-tetrahydro-2H-1,7-benzoxazonin-10-amine
CID 142949804
4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428279
4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118889002

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium?
The IUPAC name of 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium (CID 145102078) is 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium.
What is the SMILES notation for 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium?
The canonical SMILES for 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium is C=C/[N+](=C\NC)CCN1CCOc2cc(N)ccc21.
What is the InChIKey of 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium?
The InChIKey is PPEIZBVVBLVFFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N4O/c1-3-17(11-16-2)6-7-18-8-9-19-14-10-12(15)4-5-13(14)18/h3-5,10-11H,1,6-9,15H2,2H3/p+1.
What are the key properties of 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium?
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium has a molecular weight of 261.35 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium is sourced from PubChem (CID 145102078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).