2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol

C16H26N4O2 — CID 145102062

IUPAC2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol
SMILESCN(/C=C\NCCO)CCCN1CCOc2cc(N)ccc21
InChIInChI=1S/C16H26N4O2/c1-19(9-5-18-6-11-21)7-2-8-20-10-12-22-16-13-14(17)3-4-15(16)20/h3-5,9,13,18,21H,2,6-8,10-12,17H2,1H3/b9-5-
InChIKeyMTFQGCUOMSMXJE-UITAMQMPSA-N
MW306.41 g/mol
LogP0.84
Rot. Bonds8

About 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol

2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol (PubChem CID 145102062) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol
PubChem CID145102062
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol
SMILESCN(/C=C\NCCO)CCCN1CCOc2cc(N)ccc21
InChIInChI=1S/C16H26N4O2/c1-19(9-5-18-6-11-21)7-2-8-20-10-12-22-16-13-14(17)3-4-15(16)20/h3-5,9,13,18,21H,2,6-8,10-12,17H2,1H3/b9-5-
InChIKeyMTFQGCUOMSMXJE-UITAMQMPSA-N
XLogP0.84
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
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
4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428305
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
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium
CID 145102078
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
4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 158735359
3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol
CID 118889008
3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 83397563

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol?
The IUPAC name of 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol (CID 145102062) is 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol.
What is the SMILES notation for 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol?
The canonical SMILES for 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol is CN(/C=C\NCCO)CCCN1CCOc2cc(N)ccc21.
What is the InChIKey of 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol?
The InChIKey is MTFQGCUOMSMXJE-UITAMQMPSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-19(9-5-18-6-11-21)7-2-8-20-10-12-22-16-13-14(17)3-4-15(16)20/h3-5,9,13,18,21H,2,6-8,10-12,17H2,1H3/b9-5-.
What are the key properties of 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol?
2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol has a molecular weight of 306.41 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol is sourced from PubChem (CID 145102062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).