2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine

C8H17N3O — CID 130686463

IUPAC2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine
SMILESNCCN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C8H17N3O/c9-1-2-11-3-4-12-8-6-10-5-7(8)11/h7-8,10H,1-6,9H2/t7-,8-/m1/s1
InChIKeyZYZHKWUZRFTDJI-HTQZYQBOSA-N
MW171.24 g/mol
LogP-1.38
Rot. Bonds2

About 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine

2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine (PubChem CID 130686463) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine
PubChem CID130686463
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine
SMILESNCCN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C8H17N3O/c9-1-2-11-3-4-12-8-6-10-5-7(8)11/h7-8,10H,1-6,9H2/t7-,8-/m1/s1
InChIKeyZYZHKWUZRFTDJI-HTQZYQBOSA-N
XLogP-1.38
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

CID 14627373
CID 14627373
CID 53409900
CID 53409900
CID 53442929
CID 53442929
CID 57462578
CID 57462578
CID 68019343
CID 68019343
CID 68271608
CID 68271608
CID 90415838
CID 90415838
CID 145708566
CID 145708566
CID 7176276
CID 7176276
CID 127255537
CID 127255537
CID 145708507
CID 145708507
CID 155895720
CID 155895720

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine?
The IUPAC name of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine (CID 130686463) is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine.
What is the SMILES notation for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine?
The canonical SMILES for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine is NCCN1CCO[C@@H]2CNC[C@H]21.
What is the InChIKey of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine?
The InChIKey is ZYZHKWUZRFTDJI-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H17N3O/c9-1-2-11-3-4-12-8-6-10-5-7(8)11/h7-8,10H,1-6,9H2/t7-,8-/m1/s1.
What are the key properties of 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine?
2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine has a molecular weight of 171.24 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine is sourced from PubChem (CID 130686463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).