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

C8H18ClN3O — CID 130686462

IUPAC2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine;hydrochloride
SMILESCl.NCCN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C8H17N3O.ClH/c9-1-2-11-3-4-12-8-6-10-5-7(8)11;/h7-8,10H,1-6,9H2;1H/t7-,8-;/m1./s1
InChIKeySQCRXHPGSPZLCD-SCLLHFNJSA-N
MW207.70 g/mol
LogP-0.96
Rot. Bonds2

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

2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine;hydrochloride (PubChem CID 130686462) has the molecular formula C8H18ClN3O and a molecular weight of 207.70 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;hydrochloride.

Molecular Properties

Compound Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine;hydrochloride
PubChem CID130686462
Molecular FormulaC8H18ClN3O
Molecular Weight207.70 g/mol
Exact Mass207.11
IUPAC Name2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine;hydrochloride
SMILESCl.NCCN1CCO[C@@H]2CNC[C@H]21
InChIInChI=1S/C8H17N3O.ClH/c9-1-2-11-3-4-12-8-6-10-5-7(8)11;/h7-8,10H,1-6,9H2;1H/t7-,8-;/m1./s1
InChIKeySQCRXHPGSPZLCD-SCLLHFNJSA-N
XLogP-0.96
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 5-0.96
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;hydrochloride with MolForge

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Related Compounds

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CID 68019343
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CID 68271608
CID 68271608
CID 90415838
CID 90415838
CID 112756818
CID 112756818
CID 145708566
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CID 7176276
CID 7176276
CID 101043532
CID 101043532
CID 126787151
CID 126787151

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;hydrochloride?
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;hydrochloride (CID 130686462) is 2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is SQCRXHPGSPZLCD-SCLLHFNJSA-N. The full InChI is InChI=1S/C8H17N3O.ClH/c9-1-2-11-3-4-12-8-6-10-5-7(8)11;/h7-8,10H,1-6,9H2;1H/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;hydrochloride?
2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]ethanamine;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of -0.96, 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;hydrochloride is sourced from PubChem (CID 130686462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).