N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine

C15H26N4O — CID 118888980

IUPACN-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCN1CCOc2cc(N)ccc21
InChIInChI=1S/C15H26N4O/c1-18(2)8-3-6-17-7-9-19-10-11-20-15-12-13(16)4-5-14(15)19/h4-5,12,17H,3,6-11,16H2,1-2H3
InChIKeyWPZHSNUOVJZKKE-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.01
Rot. Bonds7

About N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 118888980) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID118888980
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC NameN-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCN1CCOc2cc(N)ccc21
InChIInChI=1S/C15H26N4O/c1-18(2)8-3-6-17-7-9-19-10-11-20-15-12-13(16)4-5-14(15)19/h4-5,12,17H,3,6-11,16H2,1-2H3
InChIKeyWPZHSNUOVJZKKE-UHFFFAOYSA-N
XLogP1.01
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888984
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-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428305
4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118889002
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
4-[2-[2-(2-morpholin-4-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888988
2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol
CID 145102062
4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428338
[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane
CID 145102076
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)ethanol;2-chlorobenzene-1,4-diamine
CID 158828990
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium
CID 145102078

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine (CID 118888980) is N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCCN1CCOc2cc(N)ccc21.
What is the InChIKey of N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is WPZHSNUOVJZKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-18(2)8-3-6-17-7-9-19-10-11-20-15-12-13(16)4-5-14(15)19/h4-5,12,17H,3,6-11,16H2,1-2H3.
What are the key properties of N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 278.40 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 118888980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).