[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane

C15H27N4O+ — CID 145102076

IUPAC[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane
SMILESC.C[NH2+]/C=C\N(C)CCN1CCOc2cc(N)ccc21
InChIInChI=1S/C14H22N4O.CH4/c1-16-5-6-17(2)7-8-18-9-10-19-14-11-12(15)3-4-13(14)18;/h3-6,11,16H,7-10,15H2,1-2H3;1H4/p+1/b6-5-;
InChIKeyBHQRLEIXLZJSMC-YSMBQZINSA-O
MW279.41 g/mol
LogP0.70
Rot. Bonds5

About [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane

[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane (PubChem CID 145102076) has the molecular formula C15H27N4O+ and a molecular weight of 279.41 g/mol. Its IUPAC name is [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane.

Molecular Properties

Compound Name[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane
PubChem CID145102076
Molecular FormulaC15H27N4O+
Molecular Weight279.41 g/mol
Exact Mass279.22
IUPAC Name[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane
SMILESC.C[NH2+]/C=C\N(C)CCN1CCOc2cc(N)ccc21
InChIInChI=1S/C14H22N4O.CH4/c1-16-5-6-17(2)7-8-18-9-10-19-14-11-12(15)3-4-13(14)18;/h3-6,11,16H,7-10,15H2,1-2H3;1H4/p+1/b6-5-;
InChIKeyBHQRLEIXLZJSMC-YSMBQZINSA-O
XLogP0.70
TPSA58.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane with MolForge

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Related Compounds

2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol
CID 145102062
N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 118888980
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 141485340
4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888984
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium
CID 145102078
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine
CID 158828990
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167
4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428279
4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 158735359
4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428305
N'-[3-[2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethylamino]ethoxy]propyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 145102071

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane?
The IUPAC name of [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane (CID 145102076) is [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane.
What is the SMILES notation for [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane?
The canonical SMILES for [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane is C.C[NH2+]/C=C\N(C)CCN1CCOc2cc(N)ccc21.
What is the InChIKey of [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane?
The InChIKey is BHQRLEIXLZJSMC-YSMBQZINSA-O. The full InChI is InChI=1S/C14H22N4O.CH4/c1-16-5-6-17(2)7-8-18-9-10-19-14-11-12(15)3-4-13(14)18;/h3-6,11,16H,7-10,15H2,1-2H3;1H4/p+1/b6-5-;.
What are the key properties of [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane?
[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane has a molecular weight of 279.41 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane is sourced from PubChem (CID 145102076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).