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

C16H17N3O — CID 82368087

IUPAC3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine
SMILESCCN(C1=Nc2cc(N)ccc2OC1)c1ccccc1
InChIInChI=1S/C16H17N3O/c1-2-19(13-6-4-3-5-7-13)16-11-20-15-9-8-12(17)10-14(15)18-16/h3-10H,2,11,17H2,1H3
InChIKeyBMFZBGAWZHYZMJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.22
Rot. Bonds2

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

3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine (PubChem CID 82368087) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine
PubChem CID82368087
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine
SMILESCCN(C1=Nc2cc(N)ccc2OC1)c1ccccc1
InChIInChI=1S/C16H17N3O/c1-2-19(13-6-4-3-5-7-13)16-11-20-15-9-8-12(17)10-14(15)18-16/h3-10H,2,11,17H2,1H3
InChIKeyBMFZBGAWZHYZMJ-UHFFFAOYSA-N
XLogP3.22
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.22
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 3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine?
The IUPAC name of 3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine (CID 82368087) is 3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine?
The canonical SMILES for 3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine is CCN(C1=Nc2cc(N)ccc2OC1)c1ccccc1.
What is the InChIKey of 3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine?
The InChIKey is BMFZBGAWZHYZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-2-19(13-6-4-3-5-7-13)16-11-20-15-9-8-12(17)10-14(15)18-16/h3-10H,2,11,17H2,1H3.
What are the key properties of 3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine?
3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine has a molecular weight of 267.33 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-phenyl-2H-1,4-benzoxazine-3,6-diamine is sourced from PubChem (CID 82368087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).