3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine

C12H17N3O — CID 12793573

IUPAC3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine
SMILESCCN(CC)C1=Nc2ccc(N)cc2OC1
InChIInChI=1S/C12H17N3O/c1-3-15(4-2)12-8-16-11-7-9(13)5-6-10(11)14-12/h5-7H,3-4,8,13H2,1-2H3
InChIKeyVFTOOCMHOLDWNQ-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.03
Rot. Bonds2

About 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine

3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine (PubChem CID 12793573) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine.

Molecular Properties

Compound Name3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine
PubChem CID12793573
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine
SMILESCCN(CC)C1=Nc2ccc(N)cc2OC1
InChIInChI=1S/C12H17N3O/c1-3-15(4-2)12-8-16-11-7-9(13)5-6-10(11)14-12/h5-7H,3-4,8,13H2,1-2H3
InChIKeyVFTOOCMHOLDWNQ-UHFFFAOYSA-N
XLogP2.03
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine?
The IUPAC name of 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine (CID 12793573) is 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine.
What is the SMILES notation for 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine?
The canonical SMILES for 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine is CCN(CC)C1=Nc2ccc(N)cc2OC1.
What is the InChIKey of 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine?
The InChIKey is VFTOOCMHOLDWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-15(4-2)12-8-16-11-7-9(13)5-6-10(11)14-12/h5-7H,3-4,8,13H2,1-2H3.
What are the key properties of 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine?
3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine has a molecular weight of 219.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-diethyl-2H-1,4-benzoxazine-3,7-diamine is sourced from PubChem (CID 12793573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).