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

C9H20ClN3O — CID 130727932

IUPAC1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride
SMILESCC(N)CN1CCO[C@@H]2CNC[C@H]21.Cl
InChIInChI=1S/C9H19N3O.ClH/c1-7(10)6-12-2-3-13-9-5-11-4-8(9)12;/h7-9,11H,2-6,10H2,1H3;1H/t7?,8-,9-;/m1./s1
InChIKeyLFVVBYGEDBIZJS-MMQICEPHSA-N
MW221.73 g/mol
LogP-0.57
Rot. Bonds2

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

1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride (PubChem CID 130727932) has the molecular formula C9H20ClN3O and a molecular weight of 221.73 g/mol. Its IUPAC name is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride
PubChem CID130727932
Molecular FormulaC9H20ClN3O
Molecular Weight221.73 g/mol
Exact Mass221.13
IUPAC Name1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride
SMILESCC(N)CN1CCO[C@@H]2CNC[C@H]21.Cl
InChIInChI=1S/C9H19N3O.ClH/c1-7(10)6-12-2-3-13-9-5-11-4-8(9)12;/h7-9,11H,2-6,10H2,1H3;1H/t7?,8-,9-;/m1./s1
InChIKeyLFVVBYGEDBIZJS-MMQICEPHSA-N
XLogP-0.57
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride 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 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride?
The IUPAC name of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride (CID 130727932) is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride?
The canonical SMILES for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride is CC(N)CN1CCO[C@@H]2CNC[C@H]21.Cl.
What is the InChIKey of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride?
The InChIKey is LFVVBYGEDBIZJS-MMQICEPHSA-N. The full InChI is InChI=1S/C9H19N3O.ClH/c1-7(10)6-12-2-3-13-9-5-11-4-8(9)12;/h7-9,11H,2-6,10H2,1H3;1H/t7?,8-,9-;/m1./s1.
What are the key properties of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride?
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride has a molecular weight of 221.73 g/mol, XLogP of -0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 130727932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).