2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol

C16H24N2O3 — CID 107711061

IUPAC2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol
SMILESCC(NCC1CN2CCCC2CO1)c1c(O)cccc1O
InChIInChI=1S/C16H24N2O3/c1-11(16-14(19)5-2-6-15(16)20)17-8-13-9-18-7-3-4-12(18)10-21-13/h2,5-6,11-13,17,19-20H,3-4,7-10H2,1H3
InChIKeyXVVBPTQHDWBWSZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.61
Rot. Bonds4

About 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol

2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol (PubChem CID 107711061) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol
PubChem CID107711061
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol
SMILESCC(NCC1CN2CCCC2CO1)c1c(O)cccc1O
InChIInChI=1S/C16H24N2O3/c1-11(16-14(19)5-2-6-15(16)20)17-8-13-9-18-7-3-4-12(18)10-21-13/h2,5-6,11-13,17,19-20H,3-4,7-10H2,1H3
InChIKeyXVVBPTQHDWBWSZ-UHFFFAOYSA-N
XLogP1.61
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol (CID 107711061) is 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol is CC(NCC1CN2CCCC2CO1)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol?
The InChIKey is XVVBPTQHDWBWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(16-14(19)5-2-6-15(16)20)17-8-13-9-18-7-3-4-12(18)10-21-13/h2,5-6,11-13,17,19-20H,3-4,7-10H2,1H3.
What are the key properties of 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol?
2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol has a molecular weight of 292.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).