2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine

C17H19N3O — CID 82368347

IUPAC2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine
SMILESCCC1Oc2ccc(N)cc2N=C1N(C)c1ccccc1
InChIInChI=1S/C17H19N3O/c1-3-15-17(20(2)13-7-5-4-6-8-13)19-14-11-12(18)9-10-16(14)21-15/h4-11,15H,3,18H2,1-2H3
InChIKeyGXKONGFLDSZESD-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.61
Rot. Bonds2

About 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine

2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine (PubChem CID 82368347) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine.

Molecular Properties

Compound Name2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine
PubChem CID82368347
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine
SMILESCCC1Oc2ccc(N)cc2N=C1N(C)c1ccccc1
InChIInChI=1S/C17H19N3O/c1-3-15-17(20(2)13-7-5-4-6-8-13)19-14-11-12(18)9-10-16(14)21-15/h4-11,15H,3,18H2,1-2H3
InChIKeyGXKONGFLDSZESD-UHFFFAOYSA-N
XLogP3.61
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine?
The IUPAC name of 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine (CID 82368347) is 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine.
What is the SMILES notation for 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine?
The canonical SMILES for 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine is CCC1Oc2ccc(N)cc2N=C1N(C)c1ccccc1.
What is the InChIKey of 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine?
The InChIKey is GXKONGFLDSZESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-15-17(20(2)13-7-5-4-6-8-13)19-14-11-12(18)9-10-16(14)21-15/h4-11,15H,3,18H2,1-2H3.
What are the key properties of 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine?
2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine has a molecular weight of 281.36 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-N-methyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine is sourced from PubChem (CID 82368347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).