3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine

C17H25N3O — CID 82368130

IUPAC3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine
SMILESCCC1Oc2ccc(N)cc2N=C1N1C(C)CCCC1C
InChIInChI=1S/C17H25N3O/c1-4-15-17(20-11(2)6-5-7-12(20)3)19-14-10-13(18)8-9-16(14)21-15/h8-12,15H,4-7,18H2,1-3H3
InChIKeyABHBYVULZXGUEM-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.73
Rot. Bonds1

About 3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine

3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine (PubChem CID 82368130) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine
PubChem CID82368130
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine
SMILESCCC1Oc2ccc(N)cc2N=C1N1C(C)CCCC1C
InChIInChI=1S/C17H25N3O/c1-4-15-17(20-11(2)6-5-7-12(20)3)19-14-10-13(18)8-9-16(14)21-15/h8-12,15H,4-7,18H2,1-3H3
InChIKeyABHBYVULZXGUEM-UHFFFAOYSA-N
XLogP3.73
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.73
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-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine?
The IUPAC name of 3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine (CID 82368130) is 3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine.
What is the SMILES notation for 3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine?
The canonical SMILES for 3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine is CCC1Oc2ccc(N)cc2N=C1N1C(C)CCCC1C.
What is the InChIKey of 3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine?
The InChIKey is ABHBYVULZXGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-15-17(20-11(2)6-5-7-12(20)3)19-14-10-13(18)8-9-16(14)21-15/h8-12,15H,4-7,18H2,1-3H3.
What are the key properties of 3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine?
3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine has a molecular weight of 287.41 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2H-1,4-benzoxazin-6-amine is sourced from PubChem (CID 82368130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).