2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine

C16H25N3O — CID 82368152

IUPAC2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine
SMILESCCCN(CCC)C1=Nc2ccc(N)cc2OC1CC
InChIInChI=1S/C16H25N3O/c1-4-9-19(10-5-2)16-14(6-3)20-15-11-12(17)7-8-13(15)18-16/h7-8,11,14H,4-6,9-10,17H2,1-3H3
InChIKeySKWFORGXNQAVQU-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.59
Rot. Bonds5

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

2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine (PubChem CID 82368152) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine.

Molecular Properties

Compound Name2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine
PubChem CID82368152
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine
SMILESCCCN(CCC)C1=Nc2ccc(N)cc2OC1CC
InChIInChI=1S/C16H25N3O/c1-4-9-19(10-5-2)16-14(6-3)20-15-11-12(17)7-8-13(15)18-16/h7-8,11,14H,4-6,9-10,17H2,1-3H3
InChIKeySKWFORGXNQAVQU-UHFFFAOYSA-N
XLogP3.59
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.59
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,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine?
The IUPAC name of 2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine (CID 82368152) is 2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine.
What is the SMILES notation for 2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine?
The canonical SMILES for 2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine is CCCN(CCC)C1=Nc2ccc(N)cc2OC1CC.
What is the InChIKey of 2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine?
The InChIKey is SKWFORGXNQAVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-9-19(10-5-2)16-14(6-3)20-15-11-12(17)7-8-13(15)18-16/h7-8,11,14H,4-6,9-10,17H2,1-3H3.
What are the key properties of 2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine?
2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine has a molecular weight of 275.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-N,3-N-dipropyl-2H-1,4-benzoxazine-3,7-diamine is sourced from PubChem (CID 82368152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).