1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine

C14H23ClN4O — CID 79088399

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CN3CCCC3CO2)c1Cl
InChIInChI=1S/C14H23ClN4O/c1-9-14(15)12(18(2)17-9)6-11(16)13-7-19-5-3-4-10(19)8-20-13/h10-11,13H,3-8,16H2,1-2H3
InChIKeyQCIDLKRKZOLWER-UHFFFAOYSA-N
MW298.82 g/mol
LogP1.11
Rot. Bonds3

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine (PubChem CID 79088399) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
PubChem CID79088399
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CN3CCCC3CO2)c1Cl
InChIInChI=1S/C14H23ClN4O/c1-9-14(15)12(18(2)17-9)6-11(16)13-7-19-5-3-4-10(19)8-20-13/h10-11,13H,3-8,16H2,1-2H3
InChIKeyQCIDLKRKZOLWER-UHFFFAOYSA-N
XLogP1.11
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine with MolForge

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-methylmorpholin-2-yl)ethanamine
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CID 79086818
(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)propan-1-amine
CID 104932294
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chlorophenyl)ethanamine
CID 79088673
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79974141
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1,3-thiazol-5-yl)ethanamine
CID 112643346
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(furan-3-yl)ethanamine
CID 83182256
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(thiolan-2-yl)ethanamine
CID 80621779
(1R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)ethanamine
CID 104932115
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(furan-2-yl)ethanamine
CID 83182354
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)decan-1-amine
CID 79088301

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine (CID 79088399) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine is Cc1nn(C)c(CC(N)C2CN3CCCC3CO2)c1Cl.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine?
The InChIKey is QCIDLKRKZOLWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-9-14(15)12(18(2)17-9)6-11(16)13-7-19-5-3-4-10(19)8-20-13/h10-11,13H,3-8,16H2,1-2H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine has a molecular weight of 298.82 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 79088399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).